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APOLLO-ZINC02562539

 MMsINC code: MMs00053948
Type: Ionized
Formula: C24H15F5NO4-
SMILES:   Fc1c(CC(NC(OCC2c3c(-c4c2cccc4)cccc3)=O)C(=O)[O-])c(F)c(F)c(F
)c1F
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)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.377 g/mol  logS: -7.6532  SlogP: 3.58177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623004  Sterimol/B1: 3.07482  Sterimol/B2: 3.83266  Sterimol/B3: 4.14287
  Sterimol/B4: 8.8213  Sterimol/L: 14.8493 
 
 Surface and Volume Properties
  Accessible surface: 672.959  Positive charged surface: 288.707  Negative charged surface: 374.708  Volume: 388.625
  Hydrophobic surface: 559.722  Hydrophilic surface: 113.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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: 1
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Parent related molecule:


MMs00053947
APOLLO-ZINC02562539