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


PUBCHEM-ZINC03642087

 MMsINC code: MMs03031656
Type: Neutral
Formula: C17H21ClO3
SMILES:   Clc1ccccc1CC1(CCCCC1=O)CC(C(O)=O)C
InChI:   InChI=1/C17H21ClO3/c1-12(16(20)21)10-17(9-5-4-8-15(17)19)11-13-6-2-3-7-14(13)18/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,20,21)/t12-,17-/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)=111.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.805 g/mol  logS: -3.34741  SlogP: 4.12277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255294  Sterimol/B1: 2.95941  Sterimol/B2: 2.98849  Sterimol/B3: 5.99897
  Sterimol/B4: 6.21817  Sterimol/L: 13.8529 
 
 Surface and Volume Properties
  Accessible surface: 487.825  Positive charged surface: 284.11  Negative charged surface: 203.715  Volume: 286.125
  Hydrophobic surface: 372.503  Hydrophilic surface: 115.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03031657
PUBCHEM-ZINC03642087