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ASINEX-ZINC01533049

 MMsINC code: MMs00255249
Type: Neutral
Formula: C10H12N2O4
SMILES:   OC(=O)CCCNC(=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)

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Potential Energy
Epot(MMFF94)=19.1376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -0.22651  SlogP: 0.2391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123954  Sterimol/B1: 2.3751  Sterimol/B2: 2.37634  Sterimol/B3: 2.81854
  Sterimol/B4: 5.01839  Sterimol/L: 16.2462 
 
 Surface and Volume Properties
  Accessible surface: 441.575  Positive charged surface: 285.79  Negative charged surface: 155.785  Volume: 200.625
  Hydrophobic surface: 189.245  Hydrophilic surface: 252.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 1  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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Ions/Tautomers related molecules


MMs00255250
ASINEX-ZINC01533049