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PUBCHEM-ZINC01256791

 MMsINC code: MMs02791422
Type: Neutral
Formula: C14H11NO2
SMILES:   OCc1ccccc1-c1cc(N=C=O)ccc1
InChI:   InChI=1/C14H11NO2/c16-9-12-4-1-2-7-14(12)11-5-3-6-13(8-11)15-10-17/h1-8,16H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.247 g/mol  logS: -3.51259  SlogP: 3.0796  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0715593  Sterimol/B1: 3.00693  Sterimol/B2: 3.11255  Sterimol/B3: 3.46038
  Sterimol/B4: 6.06808  Sterimol/L: 13.999 
 
 Surface and Volume Properties
  Accessible surface: 438.887  Positive charged surface: 242.596  Negative charged surface: 192.108  Volume: 220.375
  Hydrophobic surface: 292.695  Hydrophilic surface: 146.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.