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NCID-ZINC01569332

 MMsINC code: MMs02229965
Type: Neutral
Formula: C12H22NO2+
SMILES:   O1[N+]2(C3CC(O)CCC1CC2CCC3)C
InChI:   InChI=1/C12H22NO2/c1-13-9-3-2-4-10(13)8-12(15-13)6-5-11(14)7-9/h9-12,14H,2-8H2,1H3/q+1/t9-,10-,11-,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=120.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.313 g/mol  logS: -1.26898  SlogP: 1.6028  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.446518  Sterimol/B1: 2.35401  Sterimol/B2: 2.86123  Sterimol/B3: 5.49386
  Sterimol/B4: 5.73189  Sterimol/L: 9.79812 
 
 Surface and Volume Properties
  Accessible surface: 387.596  Positive charged surface: 331.36  Negative charged surface: 56.2367  Volume: 214.375
  Hydrophobic surface: 330.584  Hydrophilic surface: 57.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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Ions/Tautomers related molecules: no related molecules available.