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PUBCHEM-ZINC01760203

 MMsINC code: MMs02820139
Type: Ionized
Formula: C9H11N2O4-
SMILES:   O=C1N(CCCC)C(=O)NC(=C1)C(=O)[O-]
InChI:   InChI=1/C9H12N2O4/c1-2-3-4-11-7(12)5-6(8(13)14)10-9(11)15/h5H,2-4H2,1H3,(H,10,15)(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=-13.0468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.197 g/mol  logS: -1.90635  SlogP: -1.0279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752666  Sterimol/B1: 2.11634  Sterimol/B2: 4.03596  Sterimol/B3: 4.06264
  Sterimol/B4: 4.09735  Sterimol/L: 13.8167 
 
 Surface and Volume Properties
  Accessible surface: 403.119  Positive charged surface: 224.273  Negative charged surface: 178.846  Volume: 186.5
  Hydrophobic surface: 193.089  Hydrophilic surface: 210.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02820138
PUBCHEM-ZINC01760203