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


CHEMBLOCK-ZINC04694490

 MMsINC code: MMs00570253
Type: Neutral
Formula: C10H14O4
SMILES:   o1c(CCC)c(cc1C(O)=O)COC
InChI:   InChI=1/C10H14O4/c1-3-4-8-7(6-13-2)5-9(14-8)10(11)12/h5H,3-4,6H2,1-2H3,(H,11,12)

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)=20.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -2.25243  SlogP: 2.34307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763258  Sterimol/B1: 2.44016  Sterimol/B2: 3.10532  Sterimol/B3: 3.13419
  Sterimol/B4: 8.0226  Sterimol/L: 11.8624 
 
 Surface and Volume Properties
  Accessible surface: 428.909  Positive charged surface: 307.92  Negative charged surface: 120.99  Volume: 193
  Hydrophobic surface: 282.793  Hydrophilic surface: 146.116
 
 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


MMs00570254
CHEMBLOCK-ZINC04694490