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AURORAFEINCHEMIE-ZINC04028677

 MMsINC code: MMs00463024
Type: Ionized
Formula: C10H20NO+
SMILES:   OC1CC([NH2+]C2C1CCCC2)C
InChI:   InChI=1/C10H19NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-12H,2-6H2,1H3/p+1/t7-,8+,9+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=12.7566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.276 g/mol  logS: -1.15407  SlogP: 0.2617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119393  Sterimol/B1: 2.78843  Sterimol/B2: 3.05926  Sterimol/B3: 3.35029
  Sterimol/B4: 5.5411  Sterimol/L: 11.3197 
 
 Surface and Volume Properties
  Accessible surface: 377.542  Positive charged surface: 311.934  Negative charged surface: 65.6078  Volume: 187.75
  Hydrophobic surface: 292.655  Hydrophilic surface: 84.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00463023
AURORAFEINCHEMIE-ZINC04028677