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CHEMDIV-ZINC00196545

 MMsINC code: MMs00837957
Type: Neutral
Formula: C12H22N2O4
SMILES:   O1CCN(CC1)C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C12H22N2O4/c1-9(2)8-10(11(15)17-3)13-12(16)14-4-6-18-7-5-14/h9-10H,4-8H2,1-3H3,(H,13,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=45.6255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.318 g/mol  logS: -1.75741  SlogP: 0.6159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106958  Sterimol/B1: 2.38115  Sterimol/B2: 2.43181  Sterimol/B3: 4.77301
  Sterimol/B4: 7.06228  Sterimol/L: 13.3884 
 
 Surface and Volume Properties
  Accessible surface: 504.403  Positive charged surface: 409.372  Negative charged surface: 95.0315  Volume: 256.875
  Hydrophobic surface: 392.79  Hydrophilic surface: 111.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.