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


PUBCHEM-ZINC02004630

 MMsINC code: MMs02845289
Type: Ionized
Formula: C9H8ClO3-
SMILES:   Clc1cc(CC)c(O)c(c1)C(=O)[O-]
InChI:   InChI=1/C9H9ClO3/c1-2-5-3-6(10)4-7(8(5)11)9(12)13/h3-4,11H,2H2,1H3,(H,12,13)/p-1

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)=5.63617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.613 g/mol  logS: -2.66276  SlogP: 0.97147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079686  Sterimol/B1: 2.16649  Sterimol/B2: 3.46252  Sterimol/B3: 3.88003
  Sterimol/B4: 6.2115  Sterimol/L: 11.0952 
 
 Surface and Volume Properties
  Accessible surface: 365.428  Positive charged surface: 160.223  Negative charged surface: 205.205  Volume: 168.75
  Hydrophobic surface: 239.774  Hydrophilic surface: 125.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs02845288
PUBCHEM-ZINC02004630