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CHEMBRIDGE-ZINC02581669

 MMsINC code: MMs00712513
Type: Neutral
Formula: C27H26F3N3O3
SMILES:   FC(F)(F)C=1Oc2c(cc(CC)c(O)c2CN2CCCCC2)C(=O)C=1c1cn(nc1)-c1cc
ccc1
InChI:   InChI=1/C27H26F3N3O3/c1-2-17-13-20-24(35)22(18-14-31-33(15-18)19-9-5-3-6-10-19)26(27(28,29)30)36-25(20)21(23(17)34)16-32-11-7-4-8-12-32/h3,5-6,9-10,13-15,34H,2,4,7-8,11-12,16H2,1H3

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Potential Energy
Epot(MMFF94)=117.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.517 g/mol  logS: -6.73432  SlogP: 6.36117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0978781  Sterimol/B1: 2.34951  Sterimol/B2: 4.68209  Sterimol/B3: 5.07754
  Sterimol/B4: 11.1332  Sterimol/L: 18.9089 
 
 Surface and Volume Properties
  Accessible surface: 752.704  Positive charged surface: 456.649  Negative charged surface: 296.054  Volume: 446.5
  Hydrophobic surface: 570.485  Hydrophilic surface: 182.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs00712514
CHEMBRIDGE-ZINC02581669