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ANALYTICONDISCOVERY-ZINC04235989

 MMsINC code: MMs00031745
Type: Neutral
Formula: C27H22F3N3O4
SMILES:   FC(F)(F)c1cc(ccc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)C(O)c3ccccc3
)C2=O)cc1
InChI:   InChI=1/C27H22F3N3O4/c28-27(29,30)19-8-4-7-17(13-19)18-9-10-21-20(14-18)25(36)33-12-11-32(15-22(33)24(35)31-21)26(37)23(34)16-5-2-1-3-6-16/h1-10,13-14,22-23,34H,11-12,15H2,(H,31,35)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.484 g/mol  logS: -7.03966  SlogP: 4.1181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489623  Sterimol/B1: 3.04137  Sterimol/B2: 4.95045  Sterimol/B3: 5.31111
  Sterimol/B4: 5.47322  Sterimol/L: 22.0452 
 
 Surface and Volume Properties
  Accessible surface: 730.722  Positive charged surface: 346.427  Negative charged surface: 373.736  Volume: 432.5
  Hydrophobic surface: 466.532  Hydrophilic surface: 264.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.