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


IBS-ZINC02103444

 MMsINC code: MMs01785602
Type: Neutral
Formula: C21H18ClNO6
SMILES:   Clc1ccc(cc1)CC(NC(=O)CC=1C(Oc2c(ccc(O)c2)C=1C)=O)C(O)=O
InChI:   InChI=1/C21H18ClNO6/c1-11-15-7-6-14(24)9-18(15)29-21(28)16(11)10-19(25)23-17(20(26)27)8-12-2-4-13(22)5-3-12/h2-7,9,17,24H,8,10H2,1H3,(H,23,25)(H,26,27)/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)=96.8686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.829 g/mol  logS: -5.36303  SlogP: 2.94027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787135  Sterimol/B1: 2.53547  Sterimol/B2: 4.0618  Sterimol/B3: 4.91133
  Sterimol/B4: 8.33181  Sterimol/L: 16.9474 
 
 Surface and Volume Properties
  Accessible surface: 647.416  Positive charged surface: 328.334  Negative charged surface: 319.082  Volume: 361.875
  Hydrophobic surface: 436.772  Hydrophilic surface: 210.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs01785603
IBS-ZINC02103444