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IBS-ZINC04834735

 MMsINC code: MMs01899799
Type: Ionized
Formula: C9H11N2O4-
SMILES:   O=C([O-])CCn1cc[n+](c1)CCC(=O)[O-]
InChI:   InChI=1/C9H12N2O4/c12-8(13)1-3-10-5-6-11(7-10)4-2-9(14)15/h5-7H,1-4H2,(H-,12,13,14,15)/p-1

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Potential Energy
Epot(MMFF94)=-26.0379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.197 g/mol  logS: -0.02915  SlogP: -2.4116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751029  Sterimol/B1: 2.25375  Sterimol/B2: 2.72181  Sterimol/B3: 3.10893
  Sterimol/B4: 4.74088  Sterimol/L: 14.5673 
 
 Surface and Volume Properties
  Accessible surface: 417.741  Positive charged surface: 269.923  Negative charged surface: 147.818  Volume: 188.375
  Hydrophobic surface: 163.75  Hydrophilic surface: 253.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 2
  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:


MMs01899798
IBS-ZINC04834735