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ACROSORGANICS-ZINC02560679

 MMsINC code: MMs00014353
Type: Neutral
Formula: C8H16N2O4
SMILES:   O(C(C)(C)C)C(=O)NC(CN)C(O)=O
InChI:   InChI=1/C8H16N2O4/c1-8(2,3)14-7(13)10-5(4-9)6(11)12/h5H,4,9H2,1-3H3,(H,10,13)(H,11,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=27.8045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: -0.50876  SlogP: -0.077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10282  Sterimol/B1: 2.99498  Sterimol/B2: 3.43433  Sterimol/B3: 3.46068
  Sterimol/B4: 5.57825  Sterimol/L: 11.8953 
 
 Surface and Volume Properties
  Accessible surface: 422.836  Positive charged surface: 294.655  Negative charged surface: 128.182  Volume: 194.25
  Hydrophobic surface: 188.07  Hydrophilic surface: 234.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00014354
ACROSORGANICS-ZINC02560679