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


PUBCHEM-ZINC02562451

 MMsINC code: MMs02901554
Type: Neutral
Formula: C23H29NO6
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)/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)=82.1866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.486 g/mol  logS: -4.14443  SlogP: 3.80337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582808  Sterimol/B1: 2.94772  Sterimol/B2: 3.76511  Sterimol/B3: 4.33302
  Sterimol/B4: 7.89296  Sterimol/L: 20.0342 
 
 Surface and Volume Properties
  Accessible surface: 731.451  Positive charged surface: 453.957  Negative charged surface: 277.495  Volume: 405.25
  Hydrophobic surface: 522.284  Hydrophilic surface: 209.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02901555
PUBCHEM-ZINC02562451