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


CHEMDIV-ZINC00518170

 MMsINC code: MMs00854381
Type: Neutral
Formula: C15H20O4
SMILES:   O(CCC(C)C)c1ccc(cc1)C(=O)CCC(O)=O
InChI:   InChI=1/C15H20O4/c1-11(2)9-10-19-13-5-3-12(4-6-13)14(16)7-8-15(17)18/h3-6,11H,7-10H2,1-2H3,(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)=40.6384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -3.05927  SlogP: 3.159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205933  Sterimol/B1: 2.38305  Sterimol/B2: 2.61565  Sterimol/B3: 3.70037
  Sterimol/B4: 6.57947  Sterimol/L: 18.0932 
 
 Surface and Volume Properties
  Accessible surface: 537.38  Positive charged surface: 347.446  Negative charged surface: 189.935  Volume: 265.375
  Hydrophobic surface: 360.762  Hydrophilic surface: 176.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00854382
CHEMDIV-ZINC00518170