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


IBS-ZINC02098321

 MMsINC code: MMs01784256
Type: Ionized
Formula: C21H17ClNO6-
SMILES:   Clc1ccc(cc1)CC(NC(=O)CC1=CC(Oc2c1ccc(OC)c2)=O)C(=O)[O-]
InChI:   InChI=1/C21H18ClNO6/c1-28-15-6-7-16-13(10-20(25)29-18(16)11-15)9-19(24)23-17(21(26)27)8-12-2-4-14(22)5-3-12/h2-7,10-11,17H,8-9H2,1H3,(H,23,24)(H,26,27)/p-1/t17-/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)=86.2277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.821 g/mol  logS: -5.70541  SlogP: 1.51847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10552  Sterimol/B1: 2.98397  Sterimol/B2: 3.8885  Sterimol/B3: 4.46015
  Sterimol/B4: 9.52136  Sterimol/L: 15.1528 
 
 Surface and Volume Properties
  Accessible surface: 601.312  Positive charged surface: 322.248  Negative charged surface: 279.064  Volume: 364.5
  Hydrophobic surface: 409.961  Hydrophilic surface: 191.351
 
 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:


MMs01784255
IBS-ZINC02098321