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


CHEMBRIDGE-ZINC04826120

 MMsINC code: MMs00794053
Type: Ionized
Formula: C18H17ClNO5-
SMILES:   Clc1cc(C)c(OC(C(=O)Nc2ccc(OCC(=O)[O-])cc2)C)cc1
InChI:   InChI=1/C18H18ClNO5/c1-11-9-13(19)3-8-16(11)25-12(2)18(23)20-14-4-6-15(7-5-14)24-10-17(21)22/h3-9,12H,10H2,1-2H3,(H,20,23)(H,21,22)/p-1/t12-/m0/s1

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)=87.8946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.789 g/mol  logS: -4.96033  SlogP: 2.18312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367289  Sterimol/B1: 2.16937  Sterimol/B2: 3.94655  Sterimol/B3: 4.07024
  Sterimol/B4: 6.55645  Sterimol/L: 21.0417 
 
 Surface and Volume Properties
  Accessible surface: 630.684  Positive charged surface: 310.513  Negative charged surface: 320.171  Volume: 328.125
  Hydrophobic surface: 472.384  Hydrophilic surface: 158.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00794052
CHEMBRIDGE-ZINC04826120