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APOLLO-ZINC02569519

 MMsINC code: MMs00054456
Type: Neutral
Formula: C25H20F3NO4
SMILES:   FC(F)(F)c1ccc(cc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O
InChI:   InChI=1/C25H20F3NO4/c26-25(27,28)16-11-9-15(10-12-16)13-22(23(30)31)29-24(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.432 g/mol  logS: -6.9744  SlogP: 5.55127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11459  Sterimol/B1: 2.94087  Sterimol/B2: 3.20517  Sterimol/B3: 5.5291
  Sterimol/B4: 8.55421  Sterimol/L: 16.7222 
 
 Surface and Volume Properties
  Accessible surface: 712.927  Positive charged surface: 337.336  Negative charged surface: 365.578  Volume: 402.25
  Hydrophobic surface: 490.235  Hydrophilic surface: 222.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00054457
APOLLO-ZINC02569519