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


PUBCHEM-ZINC02019197

 MMsINC code: MMs02854863
Type: Neutral
Formula: C9H14O
SMILES:   O=C(C)C=1CCCCCC=1
InChI:   InChI=1/C9H14O/c1-8(10)9-6-4-2-3-5-7-9/h6H,2-5,7H2,1H3

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)=26.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.21 g/mol  logS: -2.21645  SlogP: 2.4659  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147254  Sterimol/B1: 2.88245  Sterimol/B2: 3.25519  Sterimol/B3: 3.82507
  Sterimol/B4: 4.2243  Sterimol/L: 10.4137 
 
 Surface and Volume Properties
  Accessible surface: 331.576  Positive charged surface: 223.159  Negative charged surface: 108.417  Volume: 154
  Hydrophobic surface: 280.468  Hydrophilic surface: 51.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.