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CHEMSTAR-ZINC02026810

 MMsINC code: MMs01079704
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-/m1/s1

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Potential Energy
Epot(MMFF94)=43.0842 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: 0.175532  Sterimol/B1: 2.67488  Sterimol/B2: 3.47652  Sterimol/B3: 4.254
  Sterimol/B4: 5.00111  Sterimol/L: 13.0808 
 
 Surface and Volume Properties
  Accessible surface: 411.958  Positive charged surface: 280.733  Negative charged surface: 131.226  Volume: 197.125
  Hydrophobic surface: 187.331  Hydrophilic surface: 224.627
 
 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.