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ASINEX-ZINC01533049

 MMsINC code: MMs00255250
Type: Ionized
Formula: C10H11N2O4-
SMILES:   O=C(NCCCC(=O)[O-])c1cc([O-])c[nH+]c1
InChI:   InChI=1/C10H12N2O4/c13-8-4-7(5-11-6-8)10(16)12-3-1-2-9(14)15/h4-6,13H,1-3H2,(H,12,16)(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=11.5668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.208 g/mol  logS: -0.48696  SlogP: -1.0956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224885  Sterimol/B1: 2.52579  Sterimol/B2: 2.70727  Sterimol/B3: 2.7626
  Sterimol/B4: 5.01821  Sterimol/L: 15.8327 
 
 Surface and Volume Properties
  Accessible surface: 432.674  Positive charged surface: 261.189  Negative charged surface: 171.486  Volume: 199.5
  Hydrophobic surface: 183.268  Hydrophilic surface: 249.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 1
  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:


MMs00255249
ASINEX-ZINC01533049