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


MDPI-ZINC03851179

 MMsINC code: MMs02183171
Type: Neutral
Formula: C10H18O
SMILES:   OC(C(C)C)C1CCCC=C1
InChI:   InChI=1/C10H18O/c1-8(2)10(11)9-6-4-3-5-7-9/h4,6,8-11H,3,5,7H2,1-2H3/t9-,10+/m1/s1

Download   format file 
Drug Similarity  |  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)=32.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -1.44225  SlogP: 2.3596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165599  Sterimol/B1: 2.52596  Sterimol/B2: 3.79441  Sterimol/B3: 3.9938
  Sterimol/B4: 4.35644  Sterimol/L: 11.0675 
 
 Surface and Volume Properties
  Accessible surface: 362.097  Positive charged surface: 262.254  Negative charged surface: 99.8436  Volume: 177.625
  Hydrophobic surface: 269.407  Hydrophilic surface: 92.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.