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NCID-ZINC01677165

 MMsINC code: MMs02312218
Type: Ionized
Formula: C12H26NO2+
SMILES:   OC(C[NH2+]C1CC(CC(C1)C)(C)C)CO
InChI:   InChI=1/C12H25NO2/c1-9-4-10(6-12(2,3)5-9)13-7-11(15)8-14/h9-11,13-15H,4-8H2,1-3H3/p+1/t9-,10+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=36.1835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.345 g/mol  logS: -1.94481  SlogP: 0.1178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110892  Sterimol/B1: 2.13641  Sterimol/B2: 3.34998  Sterimol/B3: 3.75229
  Sterimol/B4: 7.23264  Sterimol/L: 14.1098 
 
 Surface and Volume Properties
  Accessible surface: 467.022  Positive charged surface: 380.682  Negative charged surface: 86.3398  Volume: 242.125
  Hydrophobic surface: 315.716  Hydrophilic surface: 151.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02312217
NCID-ZINC01677165