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APOLLO-ZINC02569517

 MMsINC code: MMs00054452
Type: Neutral
Formula: C24H19F2NO4
SMILES:   Fc1cc(cc(F)c1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O
InChI:   InChI=1/C24H19F2NO4/c25-15-9-14(10-16(26)12-15)11-22(23(28)29)27-24(30)31-13-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,12,21-22H,11,13H2,(H,27,30)(H,28,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.415 g/mol  logS: -6.50781  SlogP: 4.49917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676962  Sterimol/B1: 3.42649  Sterimol/B2: 4.33721  Sterimol/B3: 5.01846
  Sterimol/B4: 7.21676  Sterimol/L: 15.8632 
 
 Surface and Volume Properties
  Accessible surface: 657.776  Positive charged surface: 333.869  Negative charged surface: 314.175  Volume: 377.5
  Hydrophobic surface: 531.961  Hydrophilic surface: 125.815
 
 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: 1
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Ions/Tautomers related molecules


MMs00054453
APOLLO-ZINC02569517