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PUBCHEM-ZINC05113955

 MMsINC code: MMs03202043
Type: Ionized
Formula: C7H13N2O5-
SMILES:   OC(CCC([NH3+])C(=O)[O-])(CN)C(=O)[O-]
InChI:   InChI=1/C7H14N2O5/c8-3-7(14,6(12)13)2-1-4(9)5(10)11/h4,14H,1-3,8-9H2,(H,10,11)(H,12,13)/p-1/t4-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=22.3434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.19 g/mol  logS: 0.33755  SlogP: -5.4333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241316  Sterimol/B1: 2.61569  Sterimol/B2: 3.36768  Sterimol/B3: 3.78342
  Sterimol/B4: 4.29066  Sterimol/L: 10.7577 
 
 Surface and Volume Properties
  Accessible surface: 374.533  Positive charged surface: 221.227  Negative charged surface: 153.306  Volume: 173.625
  Hydrophobic surface: 109.91  Hydrophilic surface: 264.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 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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MMs03202042
PUBCHEM-ZINC05113955