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PUBCHEM-ZINC06067745

 MMsINC code: MMs03520694
Type: Neutral
Formula: C18H24O3
SMILES:   OC1CCC2C3C(CCC12C)c1c(CC3O)cc(O)cc1
InChI:   InChI=1/C18H24O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-17,19-21H,4-7,9H2,1H3/t13-,14+,15+,16-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.387 g/mol  logS: -2.56028  SlogP: 2.57997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100268  Sterimol/B1: 1.969  Sterimol/B2: 3.60897  Sterimol/B3: 4.89291
  Sterimol/B4: 5.96119  Sterimol/L: 14.2748 
 
 Surface and Volume Properties
  Accessible surface: 485.767  Positive charged surface: 357.009  Negative charged surface: 128.758  Volume: 283.875
  Hydrophobic surface: 346.288  Hydrophilic surface: 139.479
 
 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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Ions/Tautomers related molecules: no related molecules available.