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PUBCHEM-ZINC06257188

 MMsINC code: MMs03642801
Type: Neutral
Formula: C20H24O3
SMILES:   O1CC=2C3CCc4c(ccc(C(C)C)c4O)C3(CCC=2C1=O)C
InChI:   InChI=1/C20H24O3/c1-11(2)12-4-6-16-14(18(12)21)5-7-17-15-10-23-19(22)13(15)8-9-20(16,17)3/h4,6,11,17,21H,5,7-10H2,1-3H3/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.409 g/mol  logS: -5.03566  SlogP: 3.98287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907683  Sterimol/B1: 2.42617  Sterimol/B2: 3.45534  Sterimol/B3: 4.89613
  Sterimol/B4: 5.10071  Sterimol/L: 15.6444 
 
 Surface and Volume Properties
  Accessible surface: 532.662  Positive charged surface: 365.017  Negative charged surface: 167.645  Volume: 309.25
  Hydrophobic surface: 356.02  Hydrophilic surface: 176.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.