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


ACROSORGANICS-ZINC01695178

 MMsINC code: MMs00011268
Type: Neutral
Formula: C10H16O
SMILES:   O=C1CC2C(CC1)CCCC2
InChI:   InChI=1/C10H16O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h8-9H,1-7H2/t8-,9-/m0/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)=14.4839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.71217  SlogP: 2.5458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160709  Sterimol/B1: 2.57195  Sterimol/B2: 3.17404  Sterimol/B3: 3.2043
  Sterimol/B4: 4.81299  Sterimol/L: 10.0163 
 
 Surface and Volume Properties
  Accessible surface: 341.635  Positive charged surface: 255.28  Negative charged surface: 86.3545  Volume: 166
  Hydrophobic surface: 297.782  Hydrophilic surface: 43.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.