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


PUBCHEM-ZINC05820575

 MMsINC code: MMs03399543
Type: Neutral
Formula: C10H20O3
SMILES:   O(CCC(O)CCCCCC)C=O
InChI:   InChI=1/C10H20O3/c1-2-3-4-5-6-10(12)7-8-13-9-11/h9-10,12H,2-8H2,1H3/t10-/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)=10.0106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.267 g/mol  logS: -2.48408  SlogP: 1.8808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037571  Sterimol/B1: 2.49617  Sterimol/B2: 2.73438  Sterimol/B3: 3.23995
  Sterimol/B4: 3.42871  Sterimol/L: 17.49 
 
 Surface and Volume Properties
  Accessible surface: 458.617  Positive charged surface: 346.584  Negative charged surface: 112.033  Volume: 205.375
  Hydrophobic surface: 312.675  Hydrophilic surface: 145.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.