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PUBCHEM-ZINC06488652

 MMsINC code: MMs03763392
Type: Ionized
Formula: C10H20NO+
SMILES:   OC1C2[NH2+]CC(CC2CCC1)C
InChI:   InChI=1/C10H19NO/c1-7-5-8-3-2-4-9(12)10(8)11-6-7/h7-12H,2-6H2,1H3/p+1/t7-,8-,9+,10-/m1/s1

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Potential Energy
Epot(MMFF94)=22.0626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.276 g/mol  logS: -0.71518  SlogP: 0.1192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223954  Sterimol/B1: 2.14522  Sterimol/B2: 3.73414  Sterimol/B3: 4.17986
  Sterimol/B4: 4.54178  Sterimol/L: 10.4026 
 
 Surface and Volume Properties
  Accessible surface: 371.515  Positive charged surface: 318.344  Negative charged surface: 53.171  Volume: 187.25
  Hydrophobic surface: 285.556  Hydrophilic surface: 85.959
 
 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:


MMs03763391
PUBCHEM-ZINC06488652