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


OTAVA-ZINC06166780

 MMsINC code: MMs02608532
Type: Ionized
Formula: C33H34ClF3NO5+
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(C[NH+](CC(C)C)CC(C)C)c(O
C(=O)c2ccc(cc2)C)cc3)cc1
InChI:   InChI=1/C33H33ClF3NO5/c1-19(2)16-38(17-20(3)4)18-26-27(42-32(40)22-8-6-21(5)7-9-22)15-14-25-28(39)30(31(33(35,36)37)43-29(25)26)41-24-12-10-23(34)11-13-24/h6-15,19-20H,16-18H2,1-5H3/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)=123.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 617.084 g/mol  logS: -10.3132  SlogP: 7.67882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.075439  Sterimol/B1: 3.64209  Sterimol/B2: 3.79343  Sterimol/B3: 4.18615
  Sterimol/B4: 10.2357  Sterimol/L: 20.9257 
 
 Surface and Volume Properties
  Accessible surface: 863.324  Positive charged surface: 466.14  Negative charged surface: 397.184  Volume: 564.625
  Hydrophobic surface: 674.695  Hydrophilic surface: 188.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02608531
OTAVA-ZINC06166780