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CHEMSTAR-ZINC02026813

 MMsINC code: MMs01079705
Type: Neutral
Formula: C9H16N2O3
SMILES:   OC(C(CO)(C)C)C(=O)NCCC#N
InChI:   InChI=1/C9H16N2O3/c1-9(2,6-12)7(13)8(14)11-5-3-4-10/h7,12-13H,3,5-6H2,1-2H3,(H,11,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=44.3716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.238 g/mol  logS: -0.22263  SlogP: -0.604316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185891  Sterimol/B1: 2.38027  Sterimol/B2: 2.76788  Sterimol/B3: 4.78145
  Sterimol/B4: 5.40342  Sterimol/L: 12.9795 
 
 Surface and Volume Properties
  Accessible surface: 408.646  Positive charged surface: 273.988  Negative charged surface: 134.658  Volume: 197.125
  Hydrophobic surface: 180.123  Hydrophilic surface: 228.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.