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NCID-ZINC01697200

 MMsINC code: MMs02327817
Type: Ionized
Formula: C9H11N2O4-
SMILES:   O=C1NC(=O)N(CCC)C(=C1)CC(=O)[O-]
InChI:   InChI=1/C9H12N2O4/c1-2-3-11-6(5-8(13)14)4-7(12)10-9(11)15/h4H,2-3,5H2,1H3,(H,13,14)(H,10,12,15)/p-1

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Potential Energy
Epot(MMFF94)=-13.0952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.197 g/mol  logS: -1.27305  SlogP: -1.0279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121786  Sterimol/B1: 3.19929  Sterimol/B2: 3.28309  Sterimol/B3: 4.11236
  Sterimol/B4: 5.03945  Sterimol/L: 11.4976 
 
 Surface and Volume Properties
  Accessible surface: 381.427  Positive charged surface: 209.655  Negative charged surface: 171.773  Volume: 186.5
  Hydrophobic surface: 171.24  Hydrophilic surface: 210.187
 
 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:


MMs02327816
NCID-ZINC01697200