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KEYORGANICS-ZINC01397107

 MMsINC code: MMs02103881
Type: Neutral
Formula: C16H14N2O4
SMILES:   O1c2cc(NC(=O)C3=CC=CN(CC=C)C3=O)ccc2OC1
InChI:   InChI=1/C16H14N2O4/c1-2-7-18-8-3-4-12(16(18)20)15(19)17-11-5-6-13-14(9-11)22-10-21-13/h2-6,8-9H,1,7,10H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.298 g/mol  logS: -3.0417  SlogP: 1.8221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237799  Sterimol/B1: 2.097  Sterimol/B2: 2.34878  Sterimol/B3: 3.42214
  Sterimol/B4: 7.94012  Sterimol/L: 15.4204 
 
 Surface and Volume Properties
  Accessible surface: 530.809  Positive charged surface: 323.742  Negative charged surface: 207.067  Volume: 270.875
  Hydrophobic surface: 364.38  Hydrophilic surface: 166.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.