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CHEMBLOCK-ZINC02565536

 MMsINC code: MMs00532953
Type: Ionized
Formula: C9H11N2O4-
SMILES:   O=C1NC(=O)N(CCCC)C(=C1)C(=O)[O-]
InChI:   InChI=1/C9H12N2O4/c1-2-3-4-11-6(8(13)14)5-7(12)10-9(11)15/h5H,2-4H2,1H3,(H,13,14)(H,10,12,15)/p-1

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Potential Energy
Epot(MMFF94)=-8.84095 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: 0.0914989  Sterimol/B1: 2.32919  Sterimol/B2: 3.93972  Sterimol/B3: 4.08314
  Sterimol/B4: 5.13705  Sterimol/L: 12.8356 
 
 Surface and Volume Properties
  Accessible surface: 397.733  Positive charged surface: 220.423  Negative charged surface: 177.31  Volume: 187.875
  Hydrophobic surface: 180.404  Hydrophilic surface: 217.329
 
 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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MMs00532952
CHEMBLOCK-ZINC02565536