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


NCID-ZINC01618172

 MMsINC code: MMs02267077
Type: Neutral
Formula: C8H10O3
SMILES:   O=C1C2CC(CC2C(O)=O)C1
InChI:   InChI=1/C8H10O3/c9-7-3-4-1-5(7)6(2-4)8(10)11/h4-6H,1-3H2,(H,10,11)/t4-,5+,6+/m0/s1

Download   format file 
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)=22.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.165 g/mol  logS: -0.09016  SlogP: 0.6862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310127  Sterimol/B1: 2.11921  Sterimol/B2: 3.22319  Sterimol/B3: 3.80521
  Sterimol/B4: 4.66456  Sterimol/L: 9.88089 
 
 Surface and Volume Properties
  Accessible surface: 318.749  Positive charged surface: 198.449  Negative charged surface: 120.3  Volume: 142
  Hydrophobic surface: 185.247  Hydrophilic surface: 133.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02267078
NCID-ZINC01618172