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PUBCHEM-ZINC05178964

 MMsINC code: MMs03221149
Type: Ionized
Formula: C6H11N2O5-
SMILES:   OC(NCC(=O)[O-])C[NH2+]CC(=O)[O-]
InChI:   InChI=1/C6H12N2O5/c9-4(8-3-6(12)13)1-7-2-5(10)11/h4,7-9H,1-3H2,(H,10,11)(H,12,13)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=13.7367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.163 g/mol  logS: 0.7092  SlogP: -6.0424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132929  Sterimol/B1: 2.42796  Sterimol/B2: 2.57133  Sterimol/B3: 4.18562
  Sterimol/B4: 4.5873  Sterimol/L: 13.2118 
 
 Surface and Volume Properties
  Accessible surface: 369.055  Positive charged surface: 223.265  Negative charged surface: 145.79  Volume: 160.75
  Hydrophobic surface: 132.379  Hydrophilic surface: 236.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  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:


MMs03221148
PUBCHEM-ZINC05178964