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


PUBCHEM-ZINC00363597

 MMsINC code: MMs02663191
Type: Neutral
Formula: C20H22O4
SMILES:   O(C(=O)C(C)c1ccc(cc1)CC(C)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C20H22O4/c1-13(2)12-15-4-6-16(7-5-15)14(3)20(23)24-18-10-8-17(9-11-18)19(21)22/h4-11,13-14H,12H2,1-3H3,(H,21,22)/t14-/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)=83.4377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.392 g/mol  logS: -5.75116  SlogP: 4.29237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704629  Sterimol/B1: 2.56324  Sterimol/B2: 2.97531  Sterimol/B3: 4.37818
  Sterimol/B4: 7.99892  Sterimol/L: 17.5693 
 
 Surface and Volume Properties
  Accessible surface: 608.718  Positive charged surface: 369.253  Negative charged surface: 239.465  Volume: 327.75
  Hydrophobic surface: 430.275  Hydrophilic surface: 178.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02663192
PUBCHEM-ZINC00363597