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


PUBCHEM-ZINC05560775

 MMsINC code: MMs03307118
Type: Neutral
Formula: C10H20O2
SMILES:   OC(=O)CCC(C(CCC)C)C
InChI:   InChI=1/C10H20O2/c1-4-5-8(2)9(3)6-7-10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)/t8-,9+/m1/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)=18.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -3.40205  SlogP: 2.9235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651944  Sterimol/B1: 2.82734  Sterimol/B2: 3.07511  Sterimol/B3: 3.50962
  Sterimol/B4: 4.16537  Sterimol/L: 14.3821 
 
 Surface and Volume Properties
  Accessible surface: 407.981  Positive charged surface: 286.448  Negative charged surface: 121.533  Volume: 195.75
  Hydrophobic surface: 247.468  Hydrophilic surface: 160.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03307119
PUBCHEM-ZINC05560775