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


NCID-ZINC05542037

 MMsINC code: MMs02472373
Type: Neutral
Formula: C25H29N2O9P
SMILES:   P(OC1c2[nH]cc(c2-c2c([nH]c(c2)C(OC)=O)C1OC)C(OCc1ccccc1)=O)(
OCC)(OCC)=O
InChI:   InChI=1/C25H29N2O9P/c1-5-34-37(30,35-6-2)36-23-21-19(16-12-18(25(29)32-4)27-20(16)22(23)31-3)17(13-26-21)24(28)33-14-15-10-8-7-9-11-15/h7-13,22-23,26-27H,5-6,14H2,1-4H3/t22-,23+/m1/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)=69.6988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.486 g/mol  logS: -4.85624  SlogP: 4.4805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157887  Sterimol/B1: 2.40028  Sterimol/B2: 5.76298  Sterimol/B3: 8.64569
  Sterimol/B4: 11.7655  Sterimol/L: 17.9551 
 
 Surface and Volume Properties
  Accessible surface: 869.257  Positive charged surface: 584.236  Negative charged surface: 275.776  Volume: 479
  Hydrophobic surface: 647.691  Hydrophilic surface: 221.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.