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BACHEM-ZINC04899451

 MMsINC code: MMs00484899
Type: Ionized
Formula: C7H11N2O4-
SMILES:   OC1CC(NC1)C(=O)NCC(=O)[O-]
InChI:   InChI=1/C7H12N2O4/c10-4-1-5(8-2-4)7(13)9-3-6(11)12/h4-5,8,10H,1-3H2,(H,9,13)(H,11,12)/p-1/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=44.3676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.175 g/mol  logS: 0.06559  SlogP: -3.4247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605468  Sterimol/B1: 2.60409  Sterimol/B2: 3.0471  Sterimol/B3: 3.19845
  Sterimol/B4: 4.78756  Sterimol/L: 12.2462 
 
 Surface and Volume Properties
  Accessible surface: 377.569  Positive charged surface: 247.568  Negative charged surface: 130.001  Volume: 163.5
  Hydrophobic surface: 161.551  Hydrophilic surface: 216.018
 
 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:


MMs00484898
BACHEM-ZINC04899451