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ASINEX-ZINC00134382

 MMsINC code: MMs00080832
Type: Tautomer
Formula: C13H14N2O4
SMILES:   o1cccc1CNC(=O)CC(=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/h1-6H,7-9H2,(H,14,16)(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.265 g/mol  logS: -2.85654  SlogP: 1.7281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036821  Sterimol/B1: 2.09851  Sterimol/B2: 3.01009  Sterimol/B3: 3.90346
  Sterimol/B4: 4.76756  Sterimol/L: 17.7163 
 
 Surface and Volume Properties
  Accessible surface: 521.687  Positive charged surface: 295.055  Negative charged surface: 226.633  Volume: 245.5
  Hydrophobic surface: 392.026  Hydrophilic surface: 129.661
 
 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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Parent related molecule:


MMs00080830
ASINEX-ZINC00134382