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


PUBCHEM-ZINC05133525

 MMsINC code: MMs03208441
Type: Neutral
Formula: C10H12O2
SMILES:   O=C1C2C(C3CCC2CC3)C1=O
InChI:   InChI=1/C10H12O2/c11-9-7-5-1-2-6(4-3-5)8(7)10(9)12/h5-8H,1-4H2/t5-,6+,7-,8-/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)=120.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -2.42626  SlogP: 1.1906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.55781  Sterimol/B1: 2.5093  Sterimol/B2: 3.28126  Sterimol/B3: 4.0974
  Sterimol/B4: 4.98403  Sterimol/L: 8.61874 
 
 Surface and Volume Properties
  Accessible surface: 324.891  Positive charged surface: 194.892  Negative charged surface: 116.679  Volume: 155.5
  Hydrophobic surface: 222.144  Hydrophilic surface: 102.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.