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PUBCHEM-ZINC03137313

MMsINC code: MMs03000283

Type: Neutral
Formula: C16H16O
SMILES:   Oc1c2CCc3ccc(CCc(c1)cc2)cc3
InChI:   InChI=1/C16H16O/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11,17H,5-7,9H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=238.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.303 g/mol  logS: -4.04658  SlogP: 3.27588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30628  Sterimol/B1: 2.48681  Sterimol/B2: 3.15586  Sterimol/B3: 4.25174
  Sterimol/B4: 6.14727  Sterimol/L: 9.89788 
 
 Surface and Volume Properties
  Accessible surface: 387.806  Positive charged surface: 256.296  Negative charged surface: 131.511  Volume: 220.125
  Hydrophobic surface: 346.766  Hydrophilic surface: 41.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.