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BACHEM-ZINC02391067

 MMsINC code: MMs00483062
Type: Ionized
Formula: C6H11N2O4-
SMILES:   OC(C(N)C(=O)NCC(=O)[O-])C
InChI:   InChI=1/C6H12N2O4/c1-3(9)5(7)6(12)8-2-4(10)11/h3,5,9H,2,7H2,1H3,(H,8,12)(H,10,11)/p-1/t3-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=39.2296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.164 g/mol  logS: 0.16457  SlogP: -3.4394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119108  Sterimol/B1: 2.55861  Sterimol/B2: 2.72044  Sterimol/B3: 3.77705
  Sterimol/B4: 5.12472  Sterimol/L: 11.724 
 
 Surface and Volume Properties
  Accessible surface: 361.385  Positive charged surface: 219.396  Negative charged surface: 141.989  Volume: 154.125
  Hydrophobic surface: 122.548  Hydrophilic surface: 238.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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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Parent related molecule:


MMs00483061
BACHEM-ZINC02391067