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IBS-ZINC01771001

 MMsINC code: MMs01773764
Type: Ionized
Formula: C25H26ClF3NO3+
SMILES:   Clc1ccc(cc1)C=1C(=O)c2c(OC=1C(F)(F)F)c(C[NH+](CC)C1CCCCC1)c(
O)cc2
InChI:   InChI=1/C25H25ClF3NO3/c1-2-30(17-6-4-3-5-7-17)14-19-20(31)13-12-18-22(32)21(15-8-10-16(26)11-9-15)24(25(27,28)29)33-23(18)19/h8-13,17,31H,2-7,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.934 g/mol  logS: -7.65882  SlogP: 6.0181  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108097  Sterimol/B1: 2.41588  Sterimol/B2: 5.85565  Sterimol/B3: 6.19966
  Sterimol/B4: 6.33975  Sterimol/L: 18.0085 
 
 Surface and Volume Properties
  Accessible surface: 684.741  Positive charged surface: 387.981  Negative charged surface: 296.76  Volume: 427.5
  Hydrophobic surface: 527.385  Hydrophilic surface: 157.356
 
 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:


MMs01773763
IBS-ZINC01771001