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NCID-ZINC04031202

 MMsINC code: MMs02382489
Type: Neutral
Formula: C20H28O3
SMILES:   O=C1CCC2(C3C(C4CCC(C(O)=O)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C20H28O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h11,14-17H,3-10H2,1-2H3,(H,22,23)/t14-,15+,16+,17-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -5.67273  SlogP: 4.2191  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19043  Sterimol/B1: 2.61925  Sterimol/B2: 3.8426  Sterimol/B3: 4.59753
  Sterimol/B4: 5.51488  Sterimol/L: 13.508 
 
 Surface and Volume Properties
  Accessible surface: 503.599  Positive charged surface: 335.317  Negative charged surface: 168.282  Volume: 312.375
  Hydrophobic surface: 350.847  Hydrophilic surface: 152.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs02382490
NCID-ZINC04031202