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


IBS-ZINC04023862

 MMsINC code: MMs01874461
Type: Ionized
Formula: C23H20NO5-
SMILES:   O(C)c1ccc(cc1)C1C2=C(N(C(=O)C1)c1ccc(cc1)C(=O)[O-])CCCC2=O
InChI:   InChI=1/C23H21NO5/c1-29-17-11-7-14(8-12-17)18-13-21(26)24(19-3-2-4-20(25)22(18)19)16-9-5-15(6-10-16)23(27)28/h5-12,18H,2-4,13H2,1H3,(H,27,28)/p-1/t18-/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)=91.3643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.415 g/mol  logS: -4.52266  SlogP: 2.5863  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181683  Sterimol/B1: 2.07432  Sterimol/B2: 2.84302  Sterimol/B3: 5.81148
  Sterimol/B4: 9.54627  Sterimol/L: 16.1895 
 
 Surface and Volume Properties
  Accessible surface: 622.589  Positive charged surface: 371.418  Negative charged surface: 251.171  Volume: 366
  Hydrophobic surface: 468.525  Hydrophilic surface: 154.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01874460
IBS-ZINC04023862