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PUBCHEM-ZINC04095855

 MMsINC code: MMs03089582
Type: Neutral
Formula: C18H24O
SMILES:   Oc1cc2CCC3C4CCCC4(CCC3c2cc1)C
InChI:   InChI=1/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3/t15-,16+,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.389 g/mol  logS: -6.81685  SlogP: 4.63837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115946  Sterimol/B1: 2.15875  Sterimol/B2: 4.06904  Sterimol/B3: 4.13689
  Sterimol/B4: 4.95206  Sterimol/L: 14.1073 
 
 Surface and Volume Properties
  Accessible surface: 463.255  Positive charged surface: 335.473  Negative charged surface: 127.782  Volume: 271.25
  Hydrophobic surface: 396.689  Hydrophilic surface: 66.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.