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COMGENEX-ZINC06705197

 MMsINC code: MMs01189174
Type: Tautomer
Formula: C19H16F3NO3
SMILES:   FC(F)(F)c1cc(ccc1)Cn1c2c(cc1C(O)=O)c(OCC)ccc2
InChI:   InChI=1/C19H16F3NO3/c1-2-26-17-8-4-7-15-14(17)10-16(18(24)25)23(15)11-12-5-3-6-13(9-12)19(20,21)22/h3-10H,2,11H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.335 g/mol  logS: -4.89315  SlogP: 5.3832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105241  Sterimol/B1: 2.48458  Sterimol/B2: 5.11333  Sterimol/B3: 5.1171
  Sterimol/B4: 5.98823  Sterimol/L: 15.1569 
 
 Surface and Volume Properties
  Accessible surface: 573.867  Positive charged surface: 284.025  Negative charged surface: 284.307  Volume: 316.125
  Hydrophobic surface: 354.545  Hydrophilic surface: 219.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01189173
COMGENEX-ZINC06705197