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NCID-ZINC01728919

 MMsINC code: MMs02352142
Type: Neutral
Formula: C17H16O
SMILES:   O=C1CCCC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H16O/c18-16-12-7-13-17(16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.314 g/mol  logS: -3.70258  SlogP: 3.7257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225468  Sterimol/B1: 3.51695  Sterimol/B2: 3.60479  Sterimol/B3: 4.12298
  Sterimol/B4: 6.68612  Sterimol/L: 12.128 
 
 Surface and Volume Properties
  Accessible surface: 446.502  Positive charged surface: 252.772  Negative charged surface: 193.731  Volume: 246.25
  Hydrophobic surface: 419.399  Hydrophilic surface: 27.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.