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PUBCHEM-ZINC06020443

 MMsINC code: MMs03495524
Type: Ionized
Formula: C10H22NO+
SMILES:   OC1CCC(CC1)CC([NH2+]C)C
InChI:   InChI=1/C10H21NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h8-12H,3-7H2,1-2H3/p+1/t8-,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=18.9538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.292 g/mol  logS: -0.69178  SlogP: 0.5093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148437  Sterimol/B1: 2.21422  Sterimol/B2: 2.55634  Sterimol/B3: 4.09514
  Sterimol/B4: 5.02871  Sterimol/L: 11.6226 
 
 Surface and Volume Properties
  Accessible surface: 400.976  Positive charged surface: 334.109  Negative charged surface: 66.8663  Volume: 199.75
  Hydrophobic surface: 300.026  Hydrophilic surface: 100.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03495523
PUBCHEM-ZINC06020443