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


SIAL-ZINC05273809

 MMsINC code: MMs03927247
Type: Neutral
Formula: C7H10O5
SMILES:   OC1C(O)CC(=CC1O)C(O)=O
InChI:   InChI=1/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/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)=35.5559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.152 g/mol  logS: 0.47507  SlogP: -1.5162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131994  Sterimol/B1: 2.97401  Sterimol/B2: 3.03811  Sterimol/B3: 3.35746
  Sterimol/B4: 4.93411  Sterimol/L: 10.5569 
 
 Surface and Volume Properties
  Accessible surface: 341.533  Positive charged surface: 230.631  Negative charged surface: 110.902  Volume: 146.125
  Hydrophobic surface: 97.8166  Hydrophilic surface: 243.7164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03927248
SIAL-ZINC05273809