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ASINEX-ZINC04202452

 MMsINC code: MMs00317586
Type: Ionized
Formula: C11H23N2O2+
SMILES:   O(C(C)(C)C)C(=O)N1CCCCC1C[NH3+]
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/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=16.2072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.317 g/mol  logS: -1.13669  SlogP: 1.0179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123925  Sterimol/B1: 2.09541  Sterimol/B2: 4.1721  Sterimol/B3: 4.92006
  Sterimol/B4: 5.55853  Sterimol/L: 11.862 
 
 Surface and Volume Properties
  Accessible surface: 461.411  Positive charged surface: 384.553  Negative charged surface: 76.8577  Volume: 232.125
  Hydrophobic surface: 329.5  Hydrophilic surface: 131.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00317585
ASINEX-ZINC04202452