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FDA-ZINC01542393

 MMsINC code: MMs01725614
Type: Ionized
Formula: C26H31Cl2F3NO+
SMILES:   Clc1cc(Cl)cc2c1cc(c1c2cc(cc1)C(F)(F)F)C(O)CC[NH+](CCCC)CCCC
InChI:   InChI=1/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.44 g/mol  logS: -9.60046  SlogP: 7.6342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143554  Sterimol/B1: 2.20991  Sterimol/B2: 2.53749  Sterimol/B3: 7.67671
  Sterimol/B4: 10.2148  Sterimol/L: 17.8224 
 
 Surface and Volume Properties
  Accessible surface: 808.376  Positive charged surface: 395.807  Negative charged surface: 390.758  Volume: 463.875
  Hydrophobic surface: 618.518  Hydrophilic surface: 189.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs01725613
FDA-ZINC01542393