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


PUBCHEM-ZINC04535742

 MMsINC code: MMs03131085
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C23H28N2O5/c1-3-16(2)20(25-23(29)30-15-18-12-8-5-9-13-18)21(26)24-19(22(27)28)14-17-10-6-4-7-11-17/h4-13,16,19-20H,3,14-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)/t16-,19-,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)=81.0033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -4.85158  SlogP: 3.40597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826283  Sterimol/B1: 1.969  Sterimol/B2: 2.4816  Sterimol/B3: 6.48037
  Sterimol/B4: 9.16355  Sterimol/L: 18.6011 
 
 Surface and Volume Properties
  Accessible surface: 704.115  Positive charged surface: 424.994  Negative charged surface: 279.121  Volume: 404.625
  Hydrophobic surface: 519.517  Hydrophilic surface: 184.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03131086
PUBCHEM-ZINC04535742