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


SIAL-ZINC00409702

 MMsINC code: MMs03913028
Type: Neutral
Formula: C8H12O4
SMILES:   O(C(=O)CC1CC1CC(O)=O)C
InChI:   InChI=1/C8H12O4/c1-12-8(11)4-6-2-5(6)3-7(9)10/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6-/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)=31.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -0.57511  SlogP: 0.6603  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.072224  Sterimol/B1: 2.74384  Sterimol/B2: 2.98019  Sterimol/B3: 3.50907
  Sterimol/B4: 4.1028  Sterimol/L: 14.2055 
 
 Surface and Volume Properties
  Accessible surface: 391.915  Positive charged surface: 276.151  Negative charged surface: 115.764  Volume: 164.75
  Hydrophobic surface: 228.582  Hydrophilic surface: 163.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03913029
SIAL-ZINC00409702