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


PUBCHEM-ZINC06882735

 MMsINC code: MMs03886694
Type: Ionized
Formula: C23H28NO6-
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(O)CC(=O)[O-]
InChI:   InChI=1/C23H29NO6/c1-23(2,3)30-22(28)24-19(20(25)14-21(26)27)13-16-9-11-18(12-10-16)29-15-17-7-5-4-6-8-17/h4-12,19-20,25H,13-15H2,1-3H3,(H,24,28)(H,26,27)/p-1/t19-,20+/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)=45.4374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.478 g/mol  logS: -4.40488  SlogP: 2.46867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577749  Sterimol/B1: 2.3998  Sterimol/B2: 3.33067  Sterimol/B3: 4.89297
  Sterimol/B4: 9.12765  Sterimol/L: 20.1559 
 
 Surface and Volume Properties
  Accessible surface: 738.459  Positive charged surface: 443.693  Negative charged surface: 294.766  Volume: 407.625
  Hydrophobic surface: 540.872  Hydrophilic surface: 197.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03886693
PUBCHEM-ZINC06882735