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NCID-ZINC01600189

 MMsINC code: MMs02253372
Type: Neutral
Formula: C14H13NO2
SMILES:   Oc1ccccc1\C=N\c1ccccc1CO
InChI:   InChI=1/C14H13NO2/c16-10-12-6-1-3-7-13(12)15-9-11-5-2-4-8-14(11)17/h1-9,16-17H,10H2/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.263 g/mol  logS: -2.71869  SlogP: 2.9015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06098  Sterimol/B1: 3.11191  Sterimol/B2: 3.16644  Sterimol/B3: 3.41149
  Sterimol/B4: 6.08766  Sterimol/L: 14.0269 
 
 Surface and Volume Properties
  Accessible surface: 458.375  Positive charged surface: 289.322  Negative charged surface: 169.053  Volume: 225.5
  Hydrophobic surface: 360.856  Hydrophilic surface: 97.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.