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


ACROSORGANICS-ZINC01605930

 MMsINC code: MMs00009848
Type: Neutral
Formula: C10H18O4
SMILES:   OC(=O)CC(C(C)(C)C)CCC(O)=O
InChI:   InChI=1/C10H18O4/c1-10(2,3)7(6-9(13)14)4-5-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t7-/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)=52.9088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.25 g/mol  logS: -1.81048  SlogP: 1.9882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208116  Sterimol/B1: 2.0536  Sterimol/B2: 3.15653  Sterimol/B3: 4.8
  Sterimol/B4: 5.33562  Sterimol/L: 12.2994 
 
 Surface and Volume Properties
  Accessible surface: 399.979  Positive charged surface: 247.762  Negative charged surface: 152.217  Volume: 198.375
  Hydrophobic surface: 172.373  Hydrophilic surface: 227.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00009849
ACROSORGANICS-ZINC01605930