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


AURORAFEINCHEMIE-ZINC01737561

 MMsINC code: MMs00448898
Type: Ionized
Formula: C23H22NO6-
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCC)C(=O)[O-])C)c2)C(=CC1=O)c1ccccc1
InChI:   InChI=1/C23H23NO6/c1-3-7-19(23(27)28)24-22(26)14(2)29-16-10-11-17-18(15-8-5-4-6-9-15)13-21(25)30-20(17)12-16/h4-6,8-14,19H,3,7H2,1-2H3,(H,24,26)(H,27,28)/p-1/t14-,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)=97.5104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.43 g/mol  logS: -6.39914  SlogP: 1.65669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717385  Sterimol/B1: 3.68953  Sterimol/B2: 5.10117  Sterimol/B3: 5.73645
  Sterimol/B4: 5.90999  Sterimol/L: 19.4999 
 
 Surface and Volume Properties
  Accessible surface: 699.013  Positive charged surface: 390.554  Negative charged surface: 308.459  Volume: 384.375
  Hydrophobic surface: 470.379  Hydrophilic surface: 228.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00448897
AURORAFEINCHEMIE-ZINC01737561