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NCID-ZINC05641112

 MMsINC code: MMs02482096
Type: Ionized
Formula: C10H20NO+
SMILES:   OC(\C=C/C)CC1[NH2+]CCCC1
InChI:   InChI=1/C10H19NO/c1-2-5-10(12)8-9-6-3-4-7-11-9/h2,5,9-12H,3-4,6-8H2,1H3/p+1/b5-2-/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=-5.27806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.276 g/mol  logS: -0.9131  SlogP: 0.4294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971488  Sterimol/B1: 2.23566  Sterimol/B2: 3.4085  Sterimol/B3: 4.16265
  Sterimol/B4: 4.34303  Sterimol/L: 12.7999 
 
 Surface and Volume Properties
  Accessible surface: 406.891  Positive charged surface: 332.421  Negative charged surface: 74.4693  Volume: 193.875
  Hydrophobic surface: 328.337  Hydrophilic surface: 78.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02482095
NCID-ZINC05641112