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


NCID-ZINC05385284

 MMsINC code: MMs02457276
Type: Neutral
Formula: C8H12O5
SMILES:   OC1C(O)CC(=CC1O)C(OC)=O
InChI:   InChI=1/C8H12O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2,5-7,9-11H,3H2,1H3/t5-,6+,7+/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)=42.9204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.179 g/mol  logS: 0.06274  SlogP: -1.4278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596511  Sterimol/B1: 2.79246  Sterimol/B2: 2.99709  Sterimol/B3: 4.43454
  Sterimol/B4: 4.58653  Sterimol/L: 11.8432 
 
 Surface and Volume Properties
  Accessible surface: 375.655  Positive charged surface: 277.375  Negative charged surface: 98.2791  Volume: 166.75
  Hydrophobic surface: 186.105  Hydrophilic surface: 189.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.