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NCID-ZINC01648368

 MMsINC code: MMs02288518
Type: Neutral
Formula: C11H14O
SMILES:   OC\C=C(\CC)/c1ccccc1
InChI:   InChI=1/C11H14O/c1-2-10(8-9-12)11-6-4-3-5-7-11/h3-8,12H,2,9H2,1H3/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.232 g/mol  logS: -2.50734  SlogP: 2.4723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189884  Sterimol/B1: 2.14654  Sterimol/B2: 2.46937  Sterimol/B3: 4.65195
  Sterimol/B4: 5.47498  Sterimol/L: 11.863 
 
 Surface and Volume Properties
  Accessible surface: 385.887  Positive charged surface: 250.066  Negative charged surface: 135.821  Volume: 180.875
  Hydrophobic surface: 296.263  Hydrophilic surface: 89.624
 
 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.