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AURORAFEINCHEMIE-ZINC04083967

 MMsINC code: MMs00467625
Type: Neutral
Formula: C14H26NO3+
SMILES:   O(C(=O)C[N+]12C(CCCC1)C(CCC2)CO)CC
InChI:   InChI=1/C14H26NO3/c1-2-18-14(17)10-15-8-4-3-7-13(15)12(11-16)6-5-9-15/h12-13,16H,2-11H2,1H3/q+1/t12-,13+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=172.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.366 g/mol  logS: -1.27375  SlogP: 1.3211  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.295925  Sterimol/B1: 3.76901  Sterimol/B2: 3.80443  Sterimol/B3: 4.83086
  Sterimol/B4: 5.67978  Sterimol/L: 12.5252 
 
 Surface and Volume Properties
  Accessible surface: 473.814  Positive charged surface: 378.556  Negative charged surface: 95.2579  Volume: 256.75
  Hydrophobic surface: 369.084  Hydrophilic surface: 104.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.