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PUBCHEM-ZINC04552420

 MMsINC code: MMs03133374
Type: Tautomer
Formula: C20H28O3
SMILES:   OC1CC2=CCC3C4C\C(=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/h3,11,14-17,21-22H,4-10H2,1-2H3/b12-11+/t14-,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)=129.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -3.19984  SlogP: 3.931  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130218  Sterimol/B1: 2.49646  Sterimol/B2: 3.07565  Sterimol/B3: 5.05095
  Sterimol/B4: 5.77845  Sterimol/L: 15.2153 
 
 Surface and Volume Properties
  Accessible surface: 519.427  Positive charged surface: 356.613  Negative charged surface: 162.814  Volume: 313.875
  Hydrophobic surface: 346.014  Hydrophilic surface: 173.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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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Parent related molecule:


MMs03133372
PUBCHEM-ZINC04552420