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


PUBCHEM-ZINC03745924

 MMsINC code: MMs03068099
Type: Neutral
Formula: C21H23NO3
SMILES:   O(C)c1cc(c2[nH]c(-c3ccc(cc3)C(C)C)c(c2c1)CC(O)=O)C
InChI:   InChI=1/C21H23NO3/c1-12(2)14-5-7-15(8-6-14)21-18(11-19(23)24)17-10-16(25-4)9-13(3)20(17)22-21/h5-10,12,22H,11H2,1-4H3,(H,23,24)

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)=75.1937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -5.81604  SlogP: 4.90239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413323  Sterimol/B1: 2.06334  Sterimol/B2: 2.81609  Sterimol/B3: 3.95625
  Sterimol/B4: 8.92675  Sterimol/L: 18.1273 
 
 Surface and Volume Properties
  Accessible surface: 608.13  Positive charged surface: 402.616  Negative charged surface: 201.771  Volume: 337.125
  Hydrophobic surface: 461.824  Hydrophilic surface: 146.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03068100
PUBCHEM-ZINC03745924