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NCID-ZINC01716847

 MMsINC code: MMs02342431
Type: Ionized
Formula: C12H28NO+
SMILES:   OC(C[NH2+]C(CCCCCC)C)(C)C
InChI:   InChI=1/C12H27NO/c1-5-6-7-8-9-11(2)13-10-12(3,4)14/h11,13-14H,5-10H2,1-4H3/p+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=16.8624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.362 g/mol  logS: -2.70204  SlogP: 1.6796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557987  Sterimol/B1: 2.92828  Sterimol/B2: 3.02238  Sterimol/B3: 3.48386
  Sterimol/B4: 6.6467  Sterimol/L: 15.8387 
 
 Surface and Volume Properties
  Accessible surface: 500.874  Positive charged surface: 400.977  Negative charged surface: 99.8971  Volume: 246.125
  Hydrophobic surface: 387.29  Hydrophilic surface: 113.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02342430
NCID-ZINC01716847