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IBS-ZINC01747705

 MMsINC code: MMs01772434
Type: Ionized
Formula: C25H28ClF3NO3+
SMILES:   Clc1ccccc1C=1C(=O)c2c(OC=1C(F)(F)F)c(C[NH+](CC(C)C)CC(C)C)c(
O)cc2
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.95 g/mol  logS: -7.32197  SlogP: 5.9775  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133954  Sterimol/B1: 2.3796  Sterimol/B2: 4.23546  Sterimol/B3: 5.70575
  Sterimol/B4: 7.82667  Sterimol/L: 18.6448 
 
 Surface and Volume Properties
  Accessible surface: 721.424  Positive charged surface: 399.915  Negative charged surface: 321.509  Volume: 441.25
  Hydrophobic surface: 516.431  Hydrophilic surface: 204.993
 
 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:


MMs01772433
IBS-ZINC01747705