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NCID-ZINC01623636

 MMsINC code: MMs02270934
Type: Neutral
Formula: C19H14Cl2F7NO3
SMILES:   Clc1cc(NC(OC(C(C(O)(C(F)(F)F)C(F)(F)F)C)c2ccc(F)cc2)=O)ccc1C
l
InChI:   InChI=1/C19H14Cl2F7NO3/c1-9(17(31,18(23,24)25)19(26,27)28)15(10-2-4-11(22)5-3-10)32-16(30)29-12-6-7-13(20)14(21)8-12/h2-9,15,31H,1H3,(H,29,30)/t9-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.217 g/mol  logS: -7.56223  SlogP: 7.8494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13504  Sterimol/B1: 3.02324  Sterimol/B2: 3.39968  Sterimol/B3: 4.86833
  Sterimol/B4: 7.25723  Sterimol/L: 16.7164 
 
 Surface and Volume Properties
  Accessible surface: 632.587  Positive charged surface: 210.503  Negative charged surface: 422.084  Volume: 363.25
  Hydrophobic surface: 425.458  Hydrophilic surface: 207.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.