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PUBCHEM-ZINC06578336

 MMsINC code: MMs03805981
Type: Neutral
Formula: C17H16N2O4
SMILES:   O1C(C=CC1N1C=C(\C=C\c2ccccc2)C(=O)NC1=O)CO
InChI:   InChI=1/C17H16N2O4/c20-11-14-8-9-15(23-14)19-10-13(16(21)18-17(19)22)7-6-12-4-2-1-3-5-12/h1-10,14-15,20H,11H2,(H,18,21,22)/b7-6+/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=78.2073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.325 g/mol  logS: -3.37931  SlogP: 1.4089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067819  Sterimol/B1: 3.47857  Sterimol/B2: 3.63525  Sterimol/B3: 4.35742
  Sterimol/B4: 5.31917  Sterimol/L: 15.9648 
 
 Surface and Volume Properties
  Accessible surface: 533.918  Positive charged surface: 312.682  Negative charged surface: 221.236  Volume: 287.5
  Hydrophobic surface: 353.603  Hydrophilic surface: 180.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.