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PUBCHEM-ZINC04552421

 MMsINC code: MMs03133377
Type: Neutral
Formula: C20H28O3
SMILES:   OC1CC2=CCC3C4CC(C=O)C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C20H28O3/c1-19-7-5-14(22)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12(11-21)18(20)23/h3,11-12,14-17,22H,4-10H2,1-2H3/t12-,14-,15+,16-,17+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -3.41803  SlogP: 3.3042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134342  Sterimol/B1: 2.23654  Sterimol/B2: 3.31378  Sterimol/B3: 5.47748
  Sterimol/B4: 5.57625  Sterimol/L: 15.5143 
 
 Surface and Volume Properties
  Accessible surface: 518.543  Positive charged surface: 350.206  Negative charged surface: 168.336  Volume: 313.875
  Hydrophobic surface: 328.656  Hydrophilic surface: 189.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03133379
PUBCHEM-ZINC04552421


MMs03133381
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MMs03133378
PUBCHEM-ZINC04552421


MMs03133380
PUBCHEM-ZINC04552421