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BACHEM-ZINC02391067

 MMsINC code: MMs00483061
Type: Neutral
Formula: C6H12N2O4
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)/t3-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=44.4988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: 0.42502  SlogP: -2.1047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986605  Sterimol/B1: 2.27653  Sterimol/B2: 2.88027  Sterimol/B3: 3.76433
  Sterimol/B4: 4.60916  Sterimol/L: 12.1181 
 
 Surface and Volume Properties
  Accessible surface: 368.901  Positive charged surface: 249.278  Negative charged surface: 119.624  Volume: 158.5
  Hydrophobic surface: 114.877  Hydrophilic surface: 254.024
 
 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


MMs00483062
BACHEM-ZINC02391067