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


NCID-ZINC05759982

 MMsINC code: MMs02495797
Type: Neutral
Formula: C9H12O5
SMILES:   O1C(C(C(OC)=O)C)C(=O)C=CC1O
InChI:   InChI=1/C9H12O5/c1-5(9(12)13-2)8-6(10)3-4-7(11)14-8/h3-5,7-8,11H,1-2H3/t5-,7-,8+/m1/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)=17.5019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.19 g/mol  logS: -0.88924  SlogP: -0.362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161132  Sterimol/B1: 2.22809  Sterimol/B2: 3.59815  Sterimol/B3: 3.72958
  Sterimol/B4: 6.20695  Sterimol/L: 11.7422 
 
 Surface and Volume Properties
  Accessible surface: 390.673  Positive charged surface: 278.935  Negative charged surface: 111.739  Volume: 178.875
  Hydrophobic surface: 251.33  Hydrophilic surface: 139.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.