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


OAKWOOD-ZINC04243069

 MMsINC code: MMs02548680
Type: Tautomer
Formula: C17H15ClO3
SMILES:   Clc1ccc(cc1)/C(/O)=C\C(=O)c1cc(ccc1O)CC
InChI:   InChI=1/C17H15ClO3/c1-2-11-3-8-15(19)14(9-11)17(21)10-16(20)12-4-6-13(18)7-5-12/h3-10,19-20H,2H2,1H3/b16-10+

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)=96.0663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.757 g/mol  logS: -4.99907  SlogP: 4.38977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0634614  Sterimol/B1: 2.58044  Sterimol/B2: 3.80102  Sterimol/B3: 4.1669
  Sterimol/B4: 6.06202  Sterimol/L: 15.6623 
 
 Surface and Volume Properties
  Accessible surface: 537.918  Positive charged surface: 289.24  Negative charged surface: 248.678  Volume: 280.625
  Hydrophobic surface: 420.548  Hydrophilic surface: 117.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02548676
OAKWOOD-ZINC04243069