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


ASINEX-ZINC05005034

 MMsINC code: MMs00433594
Type: Tautomer
Formula: C10H12O2
SMILES:   OC1=C2CC3CC(CC1C3)C2=O
InChI:   InChI=1/C10H12O2/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-7,11H,1-4H2/t5-,6+,7-/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)=102.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -0.94787  SlogP: 1.8174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.757747  Sterimol/B1: 2.18294  Sterimol/B2: 3.97186  Sterimol/B3: 4.00413
  Sterimol/B4: 6.14129  Sterimol/L: 8.61822 
 
 Surface and Volume Properties
  Accessible surface: 327.002  Positive charged surface: 221.63  Negative charged surface: 105.371  Volume: 156.625
  Hydrophobic surface: 236.451  Hydrophilic surface: 90.551
 
 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:  
   
Parent related molecule:


MMs00433592
ASINEX-ZINC05005034