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


KEYORGANICS-ZINC01397603

 MMsINC code: MMs02104199
Type: Neutral
Formula: C18H17ClO3
SMILES:   Clc1ccc(cc1)C(=O)CC(C(O)=O)c1ccc(cc1)CC
InChI:   InChI=1/C18H17ClO3/c1-2-12-3-5-13(6-4-12)16(18(21)22)11-17(20)14-7-9-15(19)10-8-14/h3-10,16H,2,11H2,1H3,(H,21,22)/t16-/m1/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)=72.1324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.784 g/mol  logS: -4.99491  SlogP: 4.34357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560193  Sterimol/B1: 2.90757  Sterimol/B2: 4.1178  Sterimol/B3: 4.31124
  Sterimol/B4: 5.24204  Sterimol/L: 18.1331 
 
 Surface and Volume Properties
  Accessible surface: 560.999  Positive charged surface: 301.24  Negative charged surface: 259.76  Volume: 298.375
  Hydrophobic surface: 441.752  Hydrophilic surface: 119.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02104200
KEYORGANICS-ZINC01397603