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NCID-ZINC05493129

 MMsINC code: MMs02466568
Type: Neutral
Formula: C12H16F3NO6
SMILES:   FC(F)(F)C(=O)NC1CC(OC(C)C1OC(=O)C)OC(=O)C
InChI:   InChI=1/C12H16F3NO6/c1-5-10(22-7(3)18)8(16-11(19)12(13,14)15)4-9(20-5)21-6(2)17/h5,8-10H,4H2,1-3H3,(H,16,19)/t5-,8-,9+,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.255 g/mol  logS: -2.37835  SlogP: 1.0831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196179  Sterimol/B1: 2.39085  Sterimol/B2: 2.65658  Sterimol/B3: 5.48236
  Sterimol/B4: 8.39309  Sterimol/L: 13.8443 
 
 Surface and Volume Properties
  Accessible surface: 535.085  Positive charged surface: 274.195  Negative charged surface: 260.89  Volume: 261.5
  Hydrophobic surface: 294.744  Hydrophilic surface: 240.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.