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


PUBCHEM-ZINC05999645

 MMsINC code: MMs03483615
Type: Neutral
Formula: C18H16O4
SMILES:   OC(=O)C1(CCC(c2c1cccc2)C(O)=O)c1ccccc1
InChI:   InChI=1/C18H16O4/c19-16(20)14-10-11-18(17(21)22,12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,14H,10-11H2,(H,19,20)(H,21,22)/t14-,18+/m1/s1

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)=126.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.322 g/mol  logS: -3.39058  SlogP: 3.0193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.364162  Sterimol/B1: 2.19157  Sterimol/B2: 3.77175  Sterimol/B3: 6.25472
  Sterimol/B4: 6.69917  Sterimol/L: 11.4673 
 
 Surface and Volume Properties
  Accessible surface: 483.133  Positive charged surface: 275.777  Negative charged surface: 207.356  Volume: 271.125
  Hydrophobic surface: 326.81  Hydrophilic surface: 156.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03483616
PUBCHEM-ZINC05999645