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NCID-ZINC01603050

 MMsINC code: MMs02255807
Type: Neutral
Formula: C12H14O
SMILES:   O=C/C(=C/c1ccccc1)/CCC
InChI:   InChI=1/C12H14O/c1-2-6-12(10-13)9-11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3/b12-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.243 g/mol  logS: -2.9442  SlogP: 3.069  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0456836  Sterimol/B1: 2.77171  Sterimol/B2: 3.09916  Sterimol/B3: 3.53074
  Sterimol/B4: 4.63314  Sterimol/L: 13.35 
 
 Surface and Volume Properties
  Accessible surface: 405.456  Positive charged surface: 246.241  Negative charged surface: 159.215  Volume: 191.25
  Hydrophobic surface: 334.988  Hydrophilic surface: 70.468
 
 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.