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


NCID-ZINC01599859

 MMsINC code: MMs02253065
Type: Neutral
Formula: C8H12O2
SMILES:   OC(=O)CCCCC#CC
InChI:   InChI=1/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h4-7H2,1H3,(H,9,10)

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)=-1.31596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -1.62971  SlogP: 1.65471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337137  Sterimol/B1: 2.25519  Sterimol/B2: 2.3752  Sterimol/B3: 2.37537
  Sterimol/B4: 3.65088  Sterimol/L: 14.1103 
 
 Surface and Volume Properties
  Accessible surface: 374.57  Positive charged surface: 242.476  Negative charged surface: 132.094  Volume: 152.5
  Hydrophobic surface: 232.818  Hydrophilic surface: 141.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02253066
NCID-ZINC01599859