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PUBCHEM-ZINC05954950

 MMsINC code: MMs03458784
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+/m0/s1

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Potential Energy
Epot(MMFF94)=14.0885 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: 0.254834  Sterimol/B1: 2.53542  Sterimol/B2: 2.7024  Sterimol/B3: 4.22048
  Sterimol/B4: 6.00641  Sterimol/L: 10.302 
 
 Surface and Volume Properties
  Accessible surface: 368.805  Positive charged surface: 300.045  Negative charged surface: 68.7598  Volume: 187.875
  Hydrophobic surface: 293.524  Hydrophilic surface: 75.281
 
 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:


MMs03458783
PUBCHEM-ZINC05954950