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PUBCHEM-ZINC02547574

 MMsINC code: MMs02898993
Type: Neutral
Formula: C9H18N2O4
SMILES:   O(C(C)(C)C)C(=O)NCC(N)C(OC)=O
InChI:   InChI=1/C9H18N2O4/c1-9(2,3)15-8(13)11-5-6(10)7(12)14-4/h6H,5,10H2,1-4H3,(H,11,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=40.8438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: -0.92109  SlogP: 0.0114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650582  Sterimol/B1: 1.969  Sterimol/B2: 3.37277  Sterimol/B3: 4.45802
  Sterimol/B4: 4.70869  Sterimol/L: 14.9397 
 
 Surface and Volume Properties
  Accessible surface: 461.16  Positive charged surface: 341.884  Negative charged surface: 119.276  Volume: 209.375
  Hydrophobic surface: 275.474  Hydrophilic surface: 185.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.