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NCID-ZINC00967226

 MMsINC code: MMs02218092
Type: Neutral
Formula: C12H12O
SMILES:   OCCc1c2c(ccc1)cccc2
InChI:   InChI=1/C12H12O/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,13H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.227 g/mol  logS: -3.09525  SlogP: 2.37457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719678  Sterimol/B1: 2.59094  Sterimol/B2: 2.95711  Sterimol/B3: 3.17661
  Sterimol/B4: 6.83172  Sterimol/L: 11.0152 
 
 Surface and Volume Properties
  Accessible surface: 377.756  Positive charged surface: 219.97  Negative charged surface: 147.847  Volume: 180.5
  Hydrophobic surface: 324.325  Hydrophilic surface: 53.431
 
 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.