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PUBCHEM-ZINC06488604

 MMsINC code: MMs03763342
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)=27.8147 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: 0.272915  Sterimol/B1: 2.88496  Sterimol/B2: 3.24825  Sterimol/B3: 4.21264
  Sterimol/B4: 4.69049  Sterimol/L: 10.4346 
 
 Surface and Volume Properties
  Accessible surface: 369.401  Positive charged surface: 321.703  Negative charged surface: 47.6987  Volume: 186.125
  Hydrophobic surface: 281.957  Hydrophilic surface: 87.444
 
 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:


MMs03763341
PUBCHEM-ZINC06488604