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CHEMDIV-ZINC00426291

 MMsINC code: MMs00851482
Type: Neutral
Formula: C15H14N2O4
SMILES:   o1nc(c2CCCc12)C(=O)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C15H14N2O4/c1-20-15(19)9-5-2-3-7-11(9)16-14(18)13-10-6-4-8-12(10)21-17-13/h2-3,5,7H,4,6,8H2,1H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.287 g/mol  logS: -3.10946  SlogP: 2.20214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344621  Sterimol/B1: 1.969  Sterimol/B2: 2.83969  Sterimol/B3: 3.51281
  Sterimol/B4: 8.75081  Sterimol/L: 14.6245 
 
 Surface and Volume Properties
  Accessible surface: 517.245  Positive charged surface: 346.977  Negative charged surface: 170.268  Volume: 258.875
  Hydrophobic surface: 425.172  Hydrophilic surface: 92.073
 
 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.