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NCID-ZINC01664512

 MMsINC code: MMs02300727
Type: Neutral
Formula: C10H12O
SMILES:   O(\C=C\c1ccccc1)CC
InChI:   InChI=1/C10H12O/c1-2-11-9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.205 g/mol  logS: -1.97908  SlogP: 2.6938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127701  Sterimol/B1: 2.37494  Sterimol/B2: 2.37617  Sterimol/B3: 3.6499
  Sterimol/B4: 4.17563  Sterimol/L: 13.4711 
 
 Surface and Volume Properties
  Accessible surface: 381.145  Positive charged surface: 230.731  Negative charged surface: 150.414  Volume: 166
  Hydrophobic surface: 350.649  Hydrophilic surface: 30.496
 
 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.