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NCID-ZINC01708297

 MMsINC code: MMs02336157
Type: Neutral
Formula: C15H18O2
SMILES:   Oc1cc2CCC(Cc2cc1)C1CCCC1=O
InChI:   InChI=1/C15H18O2/c16-13-7-6-10-8-12(5-4-11(10)9-13)14-2-1-3-15(14)17/h6-7,9,12,14,16H,1-5,8H2/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.307 g/mol  logS: -2.98241  SlogP: 2.86624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664594  Sterimol/B1: 2.89584  Sterimol/B2: 3.12801  Sterimol/B3: 3.45945
  Sterimol/B4: 5.55796  Sterimol/L: 13.8994 
 
 Surface and Volume Properties
  Accessible surface: 446.107  Positive charged surface: 303.641  Negative charged surface: 142.466  Volume: 235.125
  Hydrophobic surface: 358.901  Hydrophilic surface: 87.206
 
 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.