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


NCID-ZINC01674311

 MMsINC code: MMs02309933
Type: Neutral
Formula: C8H10O3
SMILES:   O1C(OCC1C)c1occc1
InChI:   InChI=1/C8H10O3/c1-6-5-10-8(11-6)7-3-2-4-9-7/h2-4,6,8H,5H2,1H3/t6-,8-/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)=32.2268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.165 g/mol  logS: -1.75207  SlogP: 1.809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717479  Sterimol/B1: 2.46203  Sterimol/B2: 2.6957  Sterimol/B3: 3.48642
  Sterimol/B4: 4.1277  Sterimol/L: 11.7728 
 
 Surface and Volume Properties
  Accessible surface: 347.831  Positive charged surface: 212.692  Negative charged surface: 135.139  Volume: 149
  Hydrophobic surface: 289.855  Hydrophilic surface: 57.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.