logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


OTAVA-ZINC06166828

 MMsINC code: MMs02608600
Type: Ionized
Formula: C31H30ClF3NO6+
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(C[NH+](CCC)CCC)c(OC(=O)c
2ccc(OC)cc2)cc3)cc1
InChI:   InChI=1/C31H29ClF3NO6/c1-4-16-36(17-5-2)18-24-25(41-30(38)19-6-10-21(39-3)11-7-19)15-14-23-26(37)28(29(31(33,34)35)42-27(23)24)40-22-12-8-20(32)9-13-22/h6-15H,4-5,16-18H2,1-3H3/p+1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=122.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 605.029 g/mol  logS: -9.48607  SlogP: 6.887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0675847  Sterimol/B1: 2.29235  Sterimol/B2: 3.82748  Sterimol/B3: 4.22646
  Sterimol/B4: 12.318  Sterimol/L: 21.9048 
 
 Surface and Volume Properties
  Accessible surface: 851.27  Positive charged surface: 483.39  Negative charged surface: 367.88  Volume: 539.625
  Hydrophobic surface: 671.081  Hydrophilic surface: 180.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02608599
OTAVA-ZINC06166828