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AURORAFEINCHEMIE-ZINC04028599

 MMsINC code: MMs00462940
Type: Neutral
Formula: C16H30NO2+
SMILES:   O(CC1C2[N+](CCC1)(CCCC2)C)C(=O)CCCC
InChI:   InChI=1/C16H30NO2/c1-3-4-10-16(18)19-13-14-8-7-12-17(2)11-6-5-9-15(14)17/h14-15H,3-13H2,1-2H3/q+1/t14-,15+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=53.3079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.421 g/mol  logS: -2.38865  SlogP: 3.1289  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0744156  Sterimol/B1: 3.33055  Sterimol/B2: 4.17191  Sterimol/B3: 4.28036
  Sterimol/B4: 5.62942  Sterimol/L: 16.9307 
 
 Surface and Volume Properties
  Accessible surface: 530.518  Positive charged surface: 436.955  Negative charged surface: 93.5634  Volume: 293.125
  Hydrophobic surface: 451.745  Hydrophilic surface: 78.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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.