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


NCID-ZINC01610228

 MMsINC code: MMs02261091
Type: Neutral
Formula: C23H26N2O7
SMILES:   O1C2C(OC1(C)C)C(N1C=C(C(OCC)=O)C(=O)NC1=O)C=C2COCc1ccccc1
InChI:   InChI=1/C23H26N2O7/c1-4-30-21(27)16-11-25(22(28)24-20(16)26)17-10-15(18-19(17)32-23(2,3)31-18)13-29-12-14-8-6-5-7-9-14/h5-11,17-19H,4,12-13H2,1-3H3,(H,24,26,28)/t17-,18-,19+/m0/s1

Download   format file 
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)=59.5873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.468 g/mol  logS: -4.77132  SlogP: 2.2971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110742  Sterimol/B1: 4.09749  Sterimol/B2: 4.1541  Sterimol/B3: 4.71891
  Sterimol/B4: 11.0016  Sterimol/L: 17.4197 
 
 Surface and Volume Properties
  Accessible surface: 751.251  Positive charged surface: 499.087  Negative charged surface: 252.163  Volume: 411.875
  Hydrophobic surface: 514.877  Hydrophilic surface: 236.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.