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ASINEX-ZINC00134382

 MMsINC code: MMs00080831
Type: Tautomer
Formula: C13H14N2O4
SMILES:   o1cccc1CNC(=O)\C=C(\O)/NCc1occc1
InChI:   InChI=1/C13H14N2O4/c16-12(14-8-10-3-1-5-18-10)7-13(17)15-9-11-4-2-6-19-11/h1-7,14,16H,8-9H2,(H,15,17)/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.265 g/mol  logS: -2.80485  SlogP: 2.2108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477156  Sterimol/B1: 2.34193  Sterimol/B2: 3.0561  Sterimol/B3: 3.61238
  Sterimol/B4: 7.49379  Sterimol/L: 15.9154 
 
 Surface and Volume Properties
  Accessible surface: 516.628  Positive charged surface: 289.126  Negative charged surface: 227.502  Volume: 245
  Hydrophobic surface: 391.387  Hydrophilic surface: 125.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00080830
ASINEX-ZINC00134382