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


PUBCHEM-ZINC03679272

 MMsINC code: MMs03040495
Type: Neutral
Formula: C21H21ClN2O3
SMILES:   Clc1cc(C2NC(Cc3c2[nH]c2c3cccc2)C(O)=O)c(OCC)c(c1)C
InChI:   InChI=1/C21H21ClN2O3/c1-3-27-20-11(2)8-12(22)9-15(20)19-18-14(10-17(24-19)21(25)26)13-6-4-5-7-16(13)23-18/h4-9,17,19,23-24H,3,10H2,1-2H3,(H,25,26)/t17-,19-/m0/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)=91.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.863 g/mol  logS: -4.78816  SlogP: 4.31219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160384  Sterimol/B1: 2.56103  Sterimol/B2: 5.28401  Sterimol/B3: 6.54993
  Sterimol/B4: 7.98825  Sterimol/L: 14.9527 
 
 Surface and Volume Properties
  Accessible surface: 622.232  Positive charged surface: 344.606  Negative charged surface: 272.725  Volume: 354
  Hydrophobic surface: 475.898  Hydrophilic surface: 146.334
 
 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.