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APOLLO-ZINC02562539

 MMsINC code: MMs00053947
Type: Neutral
Formula: C24H16F5NO4
SMILES:   Fc1c(CC(NC(OCC2c3c(-c4c2cccc4)cccc3)=O)C(O)=O)c(F)c(F)c(F)c1
F
InChI:   InChI=1/C24H16F5NO4/c25-18-15(19(26)21(28)22(29)20(18)27)9-17(23(31)32)30-24(33)34-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8,16-17H,9-10H2,(H,30,33)(H,31,32)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.385 g/mol  logS: -7.39275  SlogP: 4.91647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115734  Sterimol/B1: 3.31314  Sterimol/B2: 3.47393  Sterimol/B3: 5.98403
  Sterimol/B4: 7.68572  Sterimol/L: 16.3662 
 
 Surface and Volume Properties
  Accessible surface: 696.582  Positive charged surface: 321.188  Negative charged surface: 365.662  Volume: 386.125
  Hydrophobic surface: 577.138  Hydrophilic surface: 119.444
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00053948
APOLLO-ZINC02562539