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ENAMINE-ZINC03235952

 MMsINC code: MMs01321849
Type: Neutral
Formula: C27H22ClF2NO6
SMILES:   Clc1cc(COC(=O)c2cc(nc3c2cccc3)-c2cc(OC)c(OC)c(OC)c2)c(OC(F)F
)cc1
InChI:   InChI=1/C27H22ClF2NO6/c1-33-23-11-15(12-24(34-2)25(23)35-3)21-13-19(18-6-4-5-7-20(18)31-21)26(32)36-14-16-10-17(28)8-9-22(16)37-27(29)30/h4-13,27H,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.923 g/mol  logS: -7.53791  SlogP: 7.2257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133657  Sterimol/B1: 2.34166  Sterimol/B2: 3.30377  Sterimol/B3: 6.72903
  Sterimol/B4: 8.06269  Sterimol/L: 19.3937 
 
 Surface and Volume Properties
  Accessible surface: 768.709  Positive charged surface: 462.013  Negative charged surface: 295.624  Volume: 458.25
  Hydrophobic surface: 614.534  Hydrophilic surface: 154.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.