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PUBCHEM-ZINC06495280

 MMsINC code: MMs03767903
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+/m0/s1

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Potential Energy
Epot(MMFF94)=21.2462 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: 0.130512  Sterimol/B1: 2.94158  Sterimol/B2: 3.11039  Sterimol/B3: 3.60337
  Sterimol/B4: 4.40437  Sterimol/L: 11.3025 
 
 Surface and Volume Properties
  Accessible surface: 374.984  Positive charged surface: 322.598  Negative charged surface: 52.3863  Volume: 187.875
  Hydrophobic surface: 287.588  Hydrophilic surface: 87.396
 
 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:


MMs03767902
PUBCHEM-ZINC06495280