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CHEMBRIDGE-ZINC01814627

 MMsINC code: MMs00698648
Type: Ionized
Formula: C10H24NO2+
SMILES:   OC(CCCC([NH2+]CCO)C)(C)C
InChI:   InChI=1/C10H23NO2/c1-9(11-7-8-12)5-4-6-10(2,3)13/h9,11-13H,4-8H2,1-3H3/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=21.0152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.307 g/mol  logS: -0.51495  SlogP: -0.1282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752023  Sterimol/B1: 2.42573  Sterimol/B2: 2.80797  Sterimol/B3: 3.52966
  Sterimol/B4: 7.195  Sterimol/L: 12.7545 
 
 Surface and Volume Properties
  Accessible surface: 450.396  Positive charged surface: 369.121  Negative charged surface: 81.275  Volume: 217.375
  Hydrophobic surface: 305.114  Hydrophilic surface: 145.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs00698647
CHEMBRIDGE-ZINC01814627