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NCID-ZINC01758479

 MMsINC code: MMs02365960
Type: Neutral
Formula: C17H16O
SMILES:   O=C1C(CCC1c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H16O/c18-17-15(13-7-3-1-4-8-13)11-12-16(17)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.314 g/mol  logS: -3.88213  SlogP: 3.9169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106928  Sterimol/B1: 2.8085  Sterimol/B2: 3.2849  Sterimol/B3: 4.44065
  Sterimol/B4: 4.82166  Sterimol/L: 14.8263 
 
 Surface and Volume Properties
  Accessible surface: 474.519  Positive charged surface: 264.562  Negative charged surface: 209.957  Volume: 248.5
  Hydrophobic surface: 444.682  Hydrophilic surface: 29.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.