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


PUBCHEM-ZINC04825711

 MMsINC code: MMs03176006
Type: Neutral
Formula: C10H16O2
SMILES:   OC1C2C(=CC(O)CC2)CCC1
InChI:   InChI=1/C10H16O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h6,8-12H,1-5H2/t8-,9+,10-/m0/s1

Download   format file 
Drug Similarity  |  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)=26.3193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -0.75748  SlogP: 1.2285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248423  Sterimol/B1: 3.15807  Sterimol/B2: 3.22694  Sterimol/B3: 3.41658
  Sterimol/B4: 4.78809  Sterimol/L: 9.67908 
 
 Surface and Volume Properties
  Accessible surface: 356.064  Positive charged surface: 287.117  Negative charged surface: 68.9475  Volume: 173
  Hydrophobic surface: 266.015  Hydrophilic surface: 90.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.