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ASINEX-ZINC00712922

 MMsINC code: MMs00152063
Type: Neutral
Formula: C28H22F3NO4
SMILES:   FC(F)(F)c1cc(N2C(=O)C3C(C4c5c(cccc5)C3(c3c4cccc3)C(OC)OC)C2=
O)ccc1
InChI:   InChI=1/C28H22F3NO4/c1-35-26(36-2)27-19-12-5-3-10-17(19)21(18-11-4-6-13-20(18)27)22-23(27)25(34)32(24(22)33)16-9-7-8-15(14-16)28(29,30)31/h3-14,21-23,26H,1-2H3/t21-,22-,23+,27-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.481 g/mol  logS: -6.27987  SlogP: 5.1866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261055  Sterimol/B1: 2.09742  Sterimol/B2: 3.94357  Sterimol/B3: 6.1976
  Sterimol/B4: 8.88466  Sterimol/L: 15.9291 
 
 Surface and Volume Properties
  Accessible surface: 662.614  Positive charged surface: 370.913  Negative charged surface: 291.701  Volume: 427
  Hydrophobic surface: 514.813  Hydrophilic surface: 147.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.