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PUBCHEM-ZINC01258521

 MMsINC code: MMs02792090
Type: Neutral
Formula: C14H11NO2
SMILES:   OCc1ccc(cc1)-c1cc(N=C=O)ccc1
InChI:   InChI=1/C14H11NO2/c16-9-11-4-6-12(7-5-11)13-2-1-3-14(8-13)15-10-17/h1-8,16H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3006 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: 0.0113181  Sterimol/B1: 2.30515  Sterimol/B2: 2.47244  Sterimol/B3: 2.85644
  Sterimol/B4: 5.40971  Sterimol/L: 15.695 
 
 Surface and Volume Properties
  Accessible surface: 442.701  Positive charged surface: 235.386  Negative charged surface: 196.244  Volume: 219.875
  Hydrophobic surface: 289.315  Hydrophilic surface: 153.386
 
 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.