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CHEMDIV-ZINC03907789

 MMsINC code: MMs00919846
Type: Neutral
Formula: C16H12N2O4
SMILES:   o1nc(cc1-c1ccc(O)cc1)C(=O)Nc1cc(O)ccc1
InChI:   InChI=1/C16H12N2O4/c19-12-6-4-10(5-7-12)15-9-14(18-22-15)16(21)17-11-2-1-3-13(20)8-11/h1-9,19-20H,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.282 g/mol  logS: -3.82542  SlogP: 3.0051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00838097  Sterimol/B1: 2.097  Sterimol/B2: 2.86287  Sterimol/B3: 3.16962
  Sterimol/B4: 5.37139  Sterimol/L: 18.3355 
 
 Surface and Volume Properties
  Accessible surface: 528.551  Positive charged surface: 286.653  Negative charged surface: 241.897  Volume: 265.625
  Hydrophobic surface: 348.426  Hydrophilic surface: 180.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.