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


PUBCHEM-ZINC03759998

 MMsINC code: MMs03073050
Type: Neutral
Formula: C20H21NO3
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(C)C)c1CC(O)=O
InChI:   InChI=1/C20H21NO3/c1-12(2)13-7-8-18-16(10-13)17(11-19(22)23)20(21-18)14-5-4-6-15(9-14)24-3/h4-10,12,21H,11H2,1-3H3,(H,22,23)

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)=72.2164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -5.65557  SlogP: 4.59397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450991  Sterimol/B1: 2.40706  Sterimol/B2: 3.54682  Sterimol/B3: 4.38938
  Sterimol/B4: 7.15045  Sterimol/L: 17.2303 
 
 Surface and Volume Properties
  Accessible surface: 591.685  Positive charged surface: 386.658  Negative charged surface: 201.446  Volume: 322.5
  Hydrophobic surface: 436.583  Hydrophilic surface: 155.102
 
 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


MMs03073051
PUBCHEM-ZINC03759998