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


PUBCHEM-ZINC05760135

 MMsINC code: MMs03373655
Type: Neutral
Formula: C15H20O3
SMILES:   OC(=O)CCCC(=O)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C15H20O3/c1-11(2)10-12-6-8-13(9-7-12)14(16)4-3-5-15(17)18/h6-9,11H,3-5,10H2,1-2H3,(H,17,18)

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)=37.0236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.322 g/mol  logS: -3.67082  SlogP: 3.32267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310828  Sterimol/B1: 2.15883  Sterimol/B2: 2.39348  Sterimol/B3: 3.88911
  Sterimol/B4: 5.92279  Sterimol/L: 17.7497 
 
 Surface and Volume Properties
  Accessible surface: 514.138  Positive charged surface: 332.938  Negative charged surface: 181.199  Volume: 258.25
  Hydrophobic surface: 343.171  Hydrophilic surface: 170.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03373656
PUBCHEM-ZINC05760135