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CHEMBRIDGE-ZINC04833941

 MMsINC code: MMs00795982
Type: Neutral
Formula: C13H12N2O4
SMILES:   o1cccc1C(=O)N\C(=C/c1occc1)\C(=O)NC
InChI:   InChI=1/C13H12N2O4/c1-14-12(16)10(8-9-4-2-6-18-9)15-13(17)11-5-3-7-19-11/h2-8H,1H3,(H,14,16)(H,15,17)/b10-8+

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Potential Energy
Epot(MMFF94)=49.8765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.249 g/mol  logS: -3.54599  SlogP: 1.3895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028942  Sterimol/B1: 2.01604  Sterimol/B2: 2.51789  Sterimol/B3: 3.61523
  Sterimol/B4: 7.667  Sterimol/L: 15.4478 
 
 Surface and Volume Properties
  Accessible surface: 486.124  Positive charged surface: 283.982  Negative charged surface: 202.142  Volume: 237.375
  Hydrophobic surface: 399.256  Hydrophilic surface: 86.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.