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


PUBCHEM-ZINC03679171

 MMsINC code: MMs03040453
Type: Neutral
Formula: C20H20N2O3
SMILES:   O(C)c1cc(cc(c1)C)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C20H20N2O3/c1-11-7-12(9-13(8-11)25-2)18-19-15(10-17(22-18)20(23)24)14-5-3-4-6-16(14)21-19/h3-9,17-18,21-22H,10H2,1-2H3,(H,23,24)/t17-,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)=94.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -4.04011  SlogP: 3.26869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10999  Sterimol/B1: 2.29086  Sterimol/B2: 2.40143  Sterimol/B3: 5.1528
  Sterimol/B4: 9.75128  Sterimol/L: 15.799 
 
 Surface and Volume Properties
  Accessible surface: 574.745  Positive charged surface: 368.858  Negative charged surface: 200.696  Volume: 322.125
  Hydrophobic surface: 437.963  Hydrophilic surface: 136.782
 
 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: no related molecules available.