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


ACROSORGANICS-ZINC03860322

 MMsINC code: MMs00015354
Type: Neutral
Formula: C10H18O2
SMILES:   O1C(CCC1=O)CCCCCC
InChI:   InChI=1/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3/t9-/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)=7.92051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.8211  SlogP: 2.6624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475939  Sterimol/B1: 2.91991  Sterimol/B2: 2.99263  Sterimol/B3: 3.6058
  Sterimol/B4: 3.85782  Sterimol/L: 14.4914 
 
 Surface and Volume Properties
  Accessible surface: 415.878  Positive charged surface: 310.429  Negative charged surface: 105.449  Volume: 188.75
  Hydrophobic surface: 326.862  Hydrophilic surface: 89.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.