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NCID-ZINC01615716

 MMsINC code: MMs02265328
Type: Neutral
Formula: C13H12N2O4
SMILES:   O=C1NC(=O)N(C=C1)Cc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C13H12N2O4/c1-19-12(17)10-4-2-9(3-5-10)8-15-7-6-11(16)14-13(15)18/h2-7H,8H2,1H3,(H,14,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.249 g/mol  logS: -2.45669  SlogP: 1.3051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10616  Sterimol/B1: 3.383  Sterimol/B2: 3.41766  Sterimol/B3: 4.65588
  Sterimol/B4: 4.70134  Sterimol/L: 14.6674 
 
 Surface and Volume Properties
  Accessible surface: 468.714  Positive charged surface: 290.559  Negative charged surface: 178.155  Volume: 233.875
  Hydrophobic surface: 303.057  Hydrophilic surface: 165.657
 
 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.