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


ANALYTICONDISCOVERY-ZINC04222813

 MMsINC code: MMs00031314
Type: Neutral
Formula: C23H25N3O7
SMILES:   O1C2C(OCC2OC(=O)Nc2ccccc2)C(NC(=O)Nc2cc(ccc2)C(OCC)=O)C1
InChI:   InChI=1/C23H25N3O7/c1-2-30-21(27)14-7-6-10-16(11-14)24-22(28)26-17-12-31-20-18(13-32-19(17)20)33-23(29)25-15-8-4-3-5-9-15/h3-11,17-20H,2,12-13H2,1H3,(H,25,29)(H2,24,26,28)/t17-,18+,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)=103.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.467 g/mol  logS: -4.79334  SlogP: 2.7683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207477  Sterimol/B1: 2.52088  Sterimol/B2: 3.50711  Sterimol/B3: 3.55127
  Sterimol/B4: 8.40595  Sterimol/L: 25.2033 
 
 Surface and Volume Properties
  Accessible surface: 782.571  Positive charged surface: 532.647  Negative charged surface: 249.924  Volume: 415.5
  Hydrophobic surface: 580.619  Hydrophilic surface: 201.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.