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


PUBCHEM-ZINC02018719

 MMsINC code: MMs02854323
Type: Neutral
Formula: C12H15ClO3
SMILES:   Clc1cc(ccc1OCCCC)CC(O)=O
InChI:   InChI=1/C12H15ClO3/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H,14,15)

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)=38.4218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.702 g/mol  logS: -3.24462  SlogP: 3.14597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379246  Sterimol/B1: 3.04743  Sterimol/B2: 3.17514  Sterimol/B3: 3.18942
  Sterimol/B4: 5.60993  Sterimol/L: 16.0941 
 
 Surface and Volume Properties
  Accessible surface: 478.963  Positive charged surface: 291.229  Negative charged surface: 187.734  Volume: 228
  Hydrophobic surface: 359.919  Hydrophilic surface: 119.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   

Ions/Tautomers related molecules


MMs02854324
PUBCHEM-ZINC02018719