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


PUBCHEM-ZINC05884970

 MMsINC code: MMs03428396
Type: Neutral
Formula: C22H29NO5
SMILES:   O1C2C3N(C(CC(OC(=O)C(COC(=O)C(C)(C)C)c4ccccc4)C3)C12)C
InChI:   InChI=1/C22H29NO5/c1-22(2,3)21(25)26-12-15(13-8-6-5-7-9-13)20(24)27-14-10-16-18-19(28-18)17(11-14)23(16)4/h5-9,14-19H,10-12H2,1-4H3/t14-,15-,16+,17-,18-,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)=145.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.476 g/mol  logS: -3.61407  SlogP: 2.5151  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0668241  Sterimol/B1: 2.53446  Sterimol/B2: 2.90452  Sterimol/B3: 4.60791
  Sterimol/B4: 8.6217  Sterimol/L: 18.2524 
 
 Surface and Volume Properties
  Accessible surface: 679.229  Positive charged surface: 474.544  Negative charged surface: 204.685  Volume: 379.625
  Hydrophobic surface: 562.442  Hydrophilic surface: 116.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03428397
PUBCHEM-ZINC05884970