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CHEMDIV-ZINC01913284

 MMsINC code: MMs00869381
Type: Ionized
Formula: C26H22ClF3NO3+
SMILES:   Clc1ccc(cc1)C=1C(=O)c2c(OC=1C(F)(F)F)c(C[NH+](Cc1ccccc1)CC)c
(O)cc2
InChI:   InChI=1/C26H21ClF3NO3/c1-2-31(14-16-6-4-3-5-7-16)15-20-21(32)13-12-19-23(33)22(17-8-10-18(27)11-9-17)25(26(28,29)30)34-24(19)20/h3-13,32H,2,14-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.913 g/mol  logS: -7.95558  SlogP: 6.152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127668  Sterimol/B1: 2.37053  Sterimol/B2: 2.75315  Sterimol/B3: 6.46609
  Sterimol/B4: 8.79352  Sterimol/L: 19.5664 
 
 Surface and Volume Properties
  Accessible surface: 723.303  Positive charged surface: 372.247  Negative charged surface: 351.056  Volume: 432.625
  Hydrophobic surface: 555.479  Hydrophilic surface: 167.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00869380
CHEMDIV-ZINC01913284