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NCID-ZINC01578706

 MMsINC code: MMs02236678
Type: Ionized
Formula: C10H18NO+
SMILES:   O=C1CC([NH+]2C(C1)CCCC2)C
InChI:   InChI=1/C10H17NO/c1-8-6-10(12)7-9-4-2-3-5-11(8)9/h8-9H,2-7H2,1H3/p+1/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=12.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.26 g/mol  logS: -0.78943  SlogP: 0.1752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155877  Sterimol/B1: 2.33234  Sterimol/B2: 2.66783  Sterimol/B3: 3.08127
  Sterimol/B4: 6.48655  Sterimol/L: 10.2026 
 
 Surface and Volume Properties
  Accessible surface: 364.966  Positive charged surface: 279.897  Negative charged surface: 85.0693  Volume: 182.5
  Hydrophobic surface: 291.939  Hydrophilic surface: 73.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02236677
NCID-ZINC01578706