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


PUBCHEM-ZINC01260118

 MMsINC code: MMs02792522
Type: Neutral
Formula: C15H13IO2
SMILES:   Ic1cc(ccc1)-c1ccc(cc1)CCC(O)=O
InChI:   InChI=1/C15H13IO2/c16-14-3-1-2-13(10-14)12-7-4-11(5-8-12)6-9-15(17)18/h1-5,7-8,10H,6,9H2,(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)=48.0066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.171 g/mol  logS: -4.71557  SlogP: 3.97537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031282  Sterimol/B1: 2.426  Sterimol/B2: 2.95376  Sterimol/B3: 3.10406
  Sterimol/B4: 6.55301  Sterimol/L: 16.4843 
 
 Surface and Volume Properties
  Accessible surface: 508.635  Positive charged surface: 217.162  Negative charged surface: 280.402  Volume: 262
  Hydrophobic surface: 409.569  Hydrophilic surface: 99.066
 
 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


MMs02792523
PUBCHEM-ZINC01260118