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ASINEX-ZINC04202452

 MMsINC code: MMs00317585
Type: Neutral
Formula: C11H22N2O2
SMILES:   O(C(C)(C)C)C(=O)N1CCCCC1CN
InChI:   InChI=1/C11H22N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12/h9H,4-8,12H2,1-3H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=47.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.309 g/mol  logS: -1.16108  SlogP: 1.7347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125879  Sterimol/B1: 2.30198  Sterimol/B2: 4.42268  Sterimol/B3: 4.89529
  Sterimol/B4: 5.48221  Sterimol/L: 11.8649 
 
 Surface and Volume Properties
  Accessible surface: 443.586  Positive charged surface: 357.283  Negative charged surface: 86.3034  Volume: 224.125
  Hydrophobic surface: 324.437  Hydrophilic surface: 119.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00317586
ASINEX-ZINC04202452