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NCID-ZINC05641111

 MMsINC code: MMs02482094
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)=-5.03645 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: 0.113942  Sterimol/B1: 3.40075  Sterimol/B2: 3.41639  Sterimol/B3: 3.51289
  Sterimol/B4: 4.32205  Sterimol/L: 12.8127 
 
 Surface and Volume Properties
  Accessible surface: 408.17  Positive charged surface: 332.949  Negative charged surface: 75.2202  Volume: 194.25
  Hydrophobic surface: 326.555  Hydrophilic surface: 81.615
 
 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:


MMs02482093
NCID-ZINC05641111