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OTAVA-ZINC01916174

 MMsINC code: MMs02566560
Type: Ionized
Formula: C25H28ClF3NO4+
SMILES:   Clc1c(cc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(C[NH+](CCC)CCC)c(O)cc3)
cc1C)C
InChI:   InChI=1/C25H27ClF3NO4/c1-5-9-30(10-6-2)13-18-19(31)8-7-17-21(32)23(24(25(27,28)29)34-22(17)18)33-16-11-14(3)20(26)15(4)12-16/h7-8,11-12,31H,5-6,9-10,13H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.949 g/mol  logS: -7.28062  SlogP: 5.98164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.216228  Sterimol/B1: 2.2712  Sterimol/B2: 2.68636  Sterimol/B3: 7.10848
  Sterimol/B4: 9.40231  Sterimol/L: 17.3876 
 
 Surface and Volume Properties
  Accessible surface: 746.395  Positive charged surface: 435.384  Negative charged surface: 311.011  Volume: 448.125
  Hydrophobic surface: 555.989  Hydrophilic surface: 190.406
 
 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:


MMs02566559
OTAVA-ZINC01916174