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


ASINEX-ZINC04502658

 MMsINC code: MMs00344405
Type: Neutral
Formula: C12H12O3
SMILES:   o1c2c(ccc(C)c2C)c(C)c1C(O)=O
InChI:   InChI=1/C12H12O3/c1-6-4-5-9-8(3)11(12(13)14)15-10(9)7(6)2/h4-5H,1-3H3,(H,13,14)

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)=44.2706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.225 g/mol  logS: -3.74739  SlogP: 3.05626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220151  Sterimol/B1: 2.51237  Sterimol/B2: 2.51965  Sterimol/B3: 4.22273
  Sterimol/B4: 4.55733  Sterimol/L: 11.9748 
 
 Surface and Volume Properties
  Accessible surface: 408.057  Positive charged surface: 242.456  Negative charged surface: 160.587  Volume: 198.5
  Hydrophobic surface: 307.78  Hydrophilic surface: 100.277
 
 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


MMs00344406
ASINEX-ZINC04502658