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NCID-ZINC05641108

 MMsINC code: MMs02482091
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)=121.675 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: 0.401918  Sterimol/B1: 2.35505  Sterimol/B2: 2.72772  Sterimol/B3: 5.51445
  Sterimol/B4: 5.74431  Sterimol/L: 10.5641 
 
 Surface and Volume Properties
  Accessible surface: 389.085  Positive charged surface: 321.145  Negative charged surface: 67.9405  Volume: 216.875
  Hydrophobic surface: 319.603  Hydrophilic surface: 69.482
 
 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.