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


ASINEX-ZINC00287975

 MMsINC code: MMs00109596
Type: Neutral
Formula: C10H12O3
SMILES:   o1c2c(CCCC2)c(C(O)=O)c1C
InChI:   InChI=1/C10H12O3/c1-6-9(10(11)12)7-4-2-3-5-8(7)13-6/h2-5H2,1H3,(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)=23.0243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -2.35513  SlogP: 2.16496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871409  Sterimol/B1: 2.46262  Sterimol/B2: 2.90698  Sterimol/B3: 3.05342
  Sterimol/B4: 5.66443  Sterimol/L: 10.5899 
 
 Surface and Volume Properties
  Accessible surface: 379.19  Positive charged surface: 248.629  Negative charged surface: 130.561  Volume: 173.25
  Hydrophobic surface: 279.869  Hydrophilic surface: 99.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00109597
ASINEX-ZINC00287975