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CHEMDIV-ZINC05235595

 MMsINC code: MMs00995464
Type: Neutral
Formula: C20H24O3
SMILES:   O1c2c(cc3c(occ3C(C)(C)C)c2C)C(C)=C(C(C)C)C1=O
InChI:   InChI=1/C20H24O3/c1-10(2)16-11(3)13-8-14-15(20(5,6)7)9-22-17(14)12(4)18(13)23-19(16)21/h8-10H,1-7H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.409 g/mol  logS: -7.46072  SlogP: 5.38722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668094  Sterimol/B1: 1.969  Sterimol/B2: 3.61668  Sterimol/B3: 3.63492
  Sterimol/B4: 8.13305  Sterimol/L: 14.9565 
 
 Surface and Volume Properties
  Accessible surface: 555.564  Positive charged surface: 349.572  Negative charged surface: 202.396  Volume: 319
  Hydrophobic surface: 420.677  Hydrophilic surface: 134.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.