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


NANOSIN-ZINC01687989

 MMsINC code: MMs02199083
Type: Neutral
Formula: C10H8O4
SMILES:   o1cccc1C(OCc1occc1)=O
InChI:   InChI=1/C10H8O4/c11-10(9-4-2-6-13-9)14-7-8-3-1-5-12-8/h1-6H,7H2

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)=29.4349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.17 g/mol  logS: -3.03765  SlogP: 2.496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505981  Sterimol/B1: 2.98651  Sterimol/B2: 3.34185  Sterimol/B3: 3.49867
  Sterimol/B4: 4.68668  Sterimol/L: 13.5484 
 
 Surface and Volume Properties
  Accessible surface: 403.839  Positive charged surface: 190.731  Negative charged surface: 213.108  Volume: 175.875
  Hydrophobic surface: 329.539  Hydrophilic surface: 74.3
 
 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.