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NCID-ZINC01629897

 MMsINC code: MMs02275266
Type: Neutral
Formula: C14H14F6N2O6
SMILES:   FC(F)(F)COC(OCC(F)(F)F)C1=CN(C2OC(C=C2)CO)C(=O)NC1=O
InChI:   InChI=1/C14H14F6N2O6/c15-13(16,17)5-26-11(27-6-14(18,19)20)8-3-22(12(25)21-10(8)24)9-2-1-7(4-23)28-9/h1-3,7,9,11,23H,4-6H2,(H,21,24,25)/t7-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.262 g/mol  logS: -3.12413  SlogP: 2.0192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17753  Sterimol/B1: 4.56953  Sterimol/B2: 4.67815  Sterimol/B3: 5.28156
  Sterimol/B4: 5.81121  Sterimol/L: 14.227 
 
 Surface and Volume Properties
  Accessible surface: 604.291  Positive charged surface: 269.76  Negative charged surface: 334.532  Volume: 298.375
  Hydrophobic surface: 184.78  Hydrophilic surface: 419.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.