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PUBCHEM-ZINC04762689

 MMsINC code: MMs03167794
Type: Ionized
Formula: C6H11N2O4-
SMILES:   OCC(NC(=O)CNC)C(=O)[O-]
InChI:   InChI=1/C6H12N2O4/c1-7-2-5(10)8-4(3-9)6(11)12/h4,7,9H,2-3H2,1H3,(H,8,10)(H,11,12)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=39.5259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.164 g/mol  logS: 0.4162  SlogP: -3.5672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844026  Sterimol/B1: 3.09401  Sterimol/B2: 3.14366  Sterimol/B3: 3.40997
  Sterimol/B4: 4.10688  Sterimol/L: 12.2794 
 
 Surface and Volume Properties
  Accessible surface: 373.031  Positive charged surface: 259.269  Negative charged surface: 113.762  Volume: 157.5
  Hydrophobic surface: 179.094  Hydrophilic surface: 193.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03167793
PUBCHEM-ZINC04762689