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IBS-ZINC01747705

 MMsINC code: MMs01772433
Type: Neutral
Formula: C25H27ClF3NO3
SMILES:   Clc1ccccc1C=1C(=O)c2c(OC=1C(F)(F)F)c(CN(CC(C)C)CC(C)C)c(O)cc
2
InChI:   InChI=1/C25H27ClF3NO3/c1-14(2)11-30(12-15(3)4)13-18-20(31)10-9-17-22(32)21(16-7-5-6-8-19(16)26)24(25(27,28)29)33-23(17)18/h5-10,14-15,31H,11-13H2,1-4H3

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Potential Energy
Epot(MMFF94)=137.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.942 g/mol  logS: -7.34636  SlogP: 7.3946  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149944  Sterimol/B1: 3.14527  Sterimol/B2: 4.37428  Sterimol/B3: 6.02989
  Sterimol/B4: 6.70746  Sterimol/L: 18.0572 
 
 Surface and Volume Properties
  Accessible surface: 678.912  Positive charged surface: 363.646  Negative charged surface: 315.266  Volume: 432.375
  Hydrophobic surface: 481.242  Hydrophilic surface: 197.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs01772434
IBS-ZINC01747705