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PUBCHEM-ZINC00783488

 MMsINC code: MMs02738150
Type: Neutral
Formula: C23H17F2N3O3
SMILES:   Fc1ccc(Oc2cc(NC(=O)c3nn(cc3)C)cc(Oc3ccc(F)cc3)c2)cc1
InChI:   InChI=1/C23H17F2N3O3/c1-28-11-10-22(27-28)23(29)26-17-12-20(30-18-6-2-15(24)3-7-18)14-21(13-17)31-19-8-4-16(25)5-9-19/h2-14H,1H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.403 g/mol  logS: -5.99322  SlogP: 5.8944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978647  Sterimol/B1: 2.88624  Sterimol/B2: 5.25881  Sterimol/B3: 6.32482
  Sterimol/B4: 8.07131  Sterimol/L: 16.467 
 
 Surface and Volume Properties
  Accessible surface: 703.11  Positive charged surface: 393.516  Negative charged surface: 309.594  Volume: 375.375
  Hydrophobic surface: 614.845  Hydrophilic surface: 88.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.