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NCID-ZINC01679976

 MMsINC code: MMs02314452
Type: Neutral
Formula: C14H14O
SMILES:   OCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H14O/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-15H,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.265 g/mol  logS: -2.85983  SlogP: 2.8108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303668  Sterimol/B1: 2.48196  Sterimol/B2: 3.53528  Sterimol/B3: 4.05968
  Sterimol/B4: 6.27391  Sterimol/L: 11.6962 
 
 Surface and Volume Properties
  Accessible surface: 424.539  Positive charged surface: 253.845  Negative charged surface: 170.695  Volume: 211.75
  Hydrophobic surface: 376.401  Hydrophilic surface: 48.138
 
 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.