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IBS-ZINC05513112

 MMsINC code: MMs01954318
Type: Neutral
Formula: C14H12N2O3
SMILES:   Oc1ccc(cc1)\C=N\Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H12N2O3/c17-13-7-1-10(2-8-13)9-15-16-12-5-3-11(4-6-12)14(18)19/h1-9,16-17H,(H,18,19)/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.261 g/mol  logS: -2.61436  SlogP: 2.5364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00121494  Sterimol/B1: 2.15303  Sterimol/B2: 2.18963  Sterimol/B3: 3.10839
  Sterimol/B4: 5.33512  Sterimol/L: 16.5773 
 
 Surface and Volume Properties
  Accessible surface: 492.019  Positive charged surface: 279.24  Negative charged surface: 212.779  Volume: 242
  Hydrophobic surface: 303.708  Hydrophilic surface: 188.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01954319
IBS-ZINC05513112