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


AURORAFEINCHEMIE-ZINC04029488

 MMsINC code: MMs00463459
Type: Neutral
Formula: C10H18O
SMILES:   O1CC2C(CC1(CC2C)C)C
InChI:   InChI=1/C10H18O/c1-7-4-10(3)5-8(2)9(7)6-11-10/h7-9H,4-6H2,1-3H3/t7-,8-,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)=47.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.27192  SlogP: 2.4575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.46199  Sterimol/B1: 2.11955  Sterimol/B2: 2.92619  Sterimol/B3: 4.67936
  Sterimol/B4: 6.4535  Sterimol/L: 9.37129 
 
 Surface and Volume Properties
  Accessible surface: 347.166  Positive charged surface: 269.431  Negative charged surface: 77.7343  Volume: 171
  Hydrophobic surface: 280.231  Hydrophilic surface: 66.935
 
 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.