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PUBCHEM-ZINC00026301

 MMsINC code: MMs02627000
Type: Neutral
Formula: C18H22O3
SMILES:   OC1CC2C3C(CCC2(C)C1=O)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.371 g/mol  logS: -4.02812  SlogP: 2.78817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964475  Sterimol/B1: 1.969  Sterimol/B2: 3.58046  Sterimol/B3: 4.87616
  Sterimol/B4: 5.31985  Sterimol/L: 14.7773 
 
 Surface and Volume Properties
  Accessible surface: 481.536  Positive charged surface: 322.634  Negative charged surface: 158.902  Volume: 276.625
  Hydrophobic surface: 331.913  Hydrophilic surface: 149.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.