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


PUBCHEM-ZINC05157462

 MMsINC code: MMs03213919
Type: Neutral
Formula: C9H10O
SMILES:   O=C1C2CCC1C(=C)C2=C
InChI:   InChI=1/C9H10O/c1-5-6(2)8-4-3-7(5)9(8)10/h7-8H,1-4H2/t7-,8+

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)=51.8487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.178 g/mol  logS: -1.77461  SlogP: 1.7077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353877  Sterimol/B1: 2.55481  Sterimol/B2: 3.11385  Sterimol/B3: 4.38382
  Sterimol/B4: 5.65355  Sterimol/L: 8.27532 
 
 Surface and Volume Properties
  Accessible surface: 319.461  Positive charged surface: 186.215  Negative charged surface: 133.245  Volume: 143.75
  Hydrophobic surface: 201.302  Hydrophilic surface: 118.159
 
 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.