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BACHEM-ZINC04899451

 MMsINC code: MMs00484898
Type: Neutral
Formula: C7H12N2O4
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)/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=42.6035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.183 g/mol  logS: 0.32604  SlogP: -2.09  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591054  Sterimol/B1: 2.51742  Sterimol/B2: 2.68004  Sterimol/B3: 3.47014
  Sterimol/B4: 4.36546  Sterimol/L: 13.1197 
 
 Surface and Volume Properties
  Accessible surface: 384.932  Positive charged surface: 272.099  Negative charged surface: 112.833  Volume: 166.875
  Hydrophobic surface: 155.614  Hydrophilic surface: 229.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00484899
BACHEM-ZINC04899451