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


OAKWOOD-ZINC02529015

 MMsINC code: MMs02544821
Type: Neutral
Formula: C17H12O2
SMILES:   OC(=O)c1cc(ccc1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H12O2/c18-17(19)16-7-3-6-14(11-16)15-9-8-12-4-1-2-5-13(12)10-15/h1-11H,(H,18,19)

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)=72.4202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.281 g/mol  logS: -5.65854  SlogP: 4.205  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.98642e-07  Sterimol/B1: 2.09811  Sterimol/B2: 2.10273  Sterimol/B3: 4.00926
  Sterimol/B4: 5.04897  Sterimol/L: 15.6207 
 
 Surface and Volume Properties
  Accessible surface: 473.924  Positive charged surface: 218.254  Negative charged surface: 233.527  Volume: 243.5
  Hydrophobic surface: 378.449  Hydrophilic surface: 95.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02544822
OAKWOOD-ZINC02529015