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


NCID-ZINC01747268

 MMsINC code: MMs02361114
Type: Neutral
Formula: C13H18O4
SMILES:   Oc1cc(ccc1O)C(OCC(CC)CC)=O
InChI:   InChI=1/C13H18O4/c1-3-9(4-2)8-17-13(16)10-5-6-11(14)12(15)7-10/h5-7,9,14-15H,3-4,8H2,1-2H3

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)=55.8433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.283 g/mol  logS: -2.8039  SlogP: 2.6908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424377  Sterimol/B1: 2.48596  Sterimol/B2: 3.90028  Sterimol/B3: 4.06491
  Sterimol/B4: 4.16317  Sterimol/L: 15.2482 
 
 Surface and Volume Properties
  Accessible surface: 472.284  Positive charged surface: 314.753  Negative charged surface: 157.531  Volume: 236.625
  Hydrophobic surface: 302.468  Hydrophilic surface: 169.816
 
 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: no related molecules available.