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NCID-ZINC01736146

 MMsINC code: MMs02357802
Type: Ionized
Formula: C9H11N2O4-
SMILES:   O=C1NC(=O)N(C=C1)CCCCC(=O)[O-]
InChI:   InChI=1/C9H12N2O4/c12-7-4-6-11(9(15)10-7)5-2-1-3-8(13)14/h4,6H,1-3,5H2,(H,13,14)(H,10,12,15)/p-1

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Potential Energy
Epot(MMFF94)=-17.8532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.197 g/mol  logS: -0.84881  SlogP: -1.0279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701623  Sterimol/B1: 2.46325  Sterimol/B2: 2.83599  Sterimol/B3: 3.29213
  Sterimol/B4: 5.48132  Sterimol/L: 14.6029 
 
 Surface and Volume Properties
  Accessible surface: 415.933  Positive charged surface: 234.485  Negative charged surface: 181.448  Volume: 187.25
  Hydrophobic surface: 190.231  Hydrophilic surface: 225.702
 
 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:


MMs02357801
NCID-ZINC01736146