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


PUBCHEM-ZINC00843663

 MMsINC code: MMs02739387
Type: Ionized
Formula: C21H20NO4-
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)[O-])C(=O)CC1Cc1ccc(cc1)C
InChI:   InChI=1/C21H21NO4/c1-14-7-9-16(10-8-14)11-17-13-19(23)22(20(17)24)18(21(25)26)12-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3,(H,25,26)/p-1/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)=49.4797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.394 g/mol  logS: -4.22062  SlogP: 1.27376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17973  Sterimol/B1: 3.02446  Sterimol/B2: 4.9255  Sterimol/B3: 5.61318
  Sterimol/B4: 5.78912  Sterimol/L: 15.0529 
 
 Surface and Volume Properties
  Accessible surface: 574.176  Positive charged surface: 317.78  Negative charged surface: 256.396  Volume: 340.125
  Hydrophobic surface: 447.085  Hydrophilic surface: 127.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02739386
PUBCHEM-ZINC00843663