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PUBCHEM-ZINC02033232

 MMsINC code: MMs02859795
Type: Ionized
Formula: C7H13N2O4-
SMILES:   O(CC)C(=O)NCNC(C(=O)[O-])C
InChI:   InChI=1/C7H14N2O4/c1-3-13-7(12)9-4-8-5(2)6(10)11/h5,8H,3-4H2,1-2H3,(H,9,12)(H,10,11)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-13.1745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.191 g/mol  logS: -0.22308  SlogP: -1.582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385272  Sterimol/B1: 2.93977  Sterimol/B2: 3.04238  Sterimol/B3: 3.09894
  Sterimol/B4: 4.24936  Sterimol/L: 14.3479 
 
 Surface and Volume Properties
  Accessible surface: 414.18  Positive charged surface: 270.247  Negative charged surface: 143.933  Volume: 174
  Hydrophobic surface: 201.723  Hydrophilic surface: 212.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02859794
PUBCHEM-ZINC02033232