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


PUBCHEM-ZINC03870931

 MMsINC code: MMs03080051
Type: Neutral
Formula: C7H10O5
SMILES:   OC1C(O)CC(CC1=O)C(O)=O
InChI:   InChI=1/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-4,6,8,10H,1-2H2,(H,11,12)/t3-,4+,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)=25.9346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.152 g/mol  logS: 0.49834  SlogP: -1.2281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172415  Sterimol/B1: 2.50514  Sterimol/B2: 2.9985  Sterimol/B3: 3.17601
  Sterimol/B4: 5.4016  Sterimol/L: 10.1353 
 
 Surface and Volume Properties
  Accessible surface: 332.321  Positive charged surface: 210.868  Negative charged surface: 121.453  Volume: 145.125
  Hydrophobic surface: 110.778  Hydrophilic surface: 221.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03080052
PUBCHEM-ZINC03870931