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ENAMINE-ZINC05861748

MMsINC code: MMs01643166

Type: Neutral
Formula: C14H25F3NO3+
SMILES:   FC(F)(F)C1CCC[NH+](C1)CC(O)COCC1OCCC1
InChI:   InChI=1/C14H24F3NO3/c15-14(16,17)11-3-1-5-18(7-11)8-12(19)9-20-10-13-4-2-6-21-13/h11-13,19H,1-10H2/p+1/t11-,12+,13+/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.9886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.352 g/mol  logS: -1.81086  SlogP: 0.82  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047024  Sterimol/B1: 2.51601  Sterimol/B2: 3.01867  Sterimol/B3: 4.26865
  Sterimol/B4: 5.99174  Sterimol/L: 16.4569 
 
 Surface and Volume Properties
  Accessible surface: 559.513  Positive charged surface: 418.089  Negative charged surface: 141.424  Volume: 286.625
  Hydrophobic surface: 408.35  Hydrophilic surface: 151.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01643167
ENAMINE-ZINC05861748