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


ACROSORGANICS-ZINC01081491

 MMsINC code: MMs00008621
Type: Neutral
Formula: C7H8O3
SMILES:   o1ccc(C)c1C(OC)=O
InChI:   InChI=1/C7H8O3/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2H3

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)=26.6833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.138 g/mol  logS: -1.67865  SlogP: 1.37462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300525  Sterimol/B1: 1.969  Sterimol/B2: 2.37783  Sterimol/B3: 2.51174
  Sterimol/B4: 6.06173  Sterimol/L: 10.7286 
 
 Surface and Volume Properties
  Accessible surface: 326.409  Positive charged surface: 209.486  Negative charged surface: 116.923  Volume: 133.375
  Hydrophobic surface: 275.207  Hydrophilic surface: 51.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.