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


NANOSIN-ZINC02028923

 MMsINC code: MMs02201877
Type: Neutral
Formula: C25H22N2O8
SMILES:   O=C1N(CCCCCCCN2C(=O)c3c(ccc(c3)C(O)=O)C2=O)C(=O)c2c1cc(cc2)C
(O)=O
InChI:   InChI=1/C25H22N2O8/c28-20-16-8-6-14(24(32)33)12-18(16)22(30)26(20)10-4-2-1-3-5-11-27-21(29)17-9-7-15(25(34)35)13-19(17)23(27)31/h6-9,12-13H,1-5,10-11H2,(H,32,33)(H,34,35)

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)=46.7343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.457 g/mol  logS: -5.54002  SlogP: 2.9257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036067  Sterimol/B1: 2.93997  Sterimol/B2: 3.73107  Sterimol/B3: 5.3347
  Sterimol/B4: 5.44353  Sterimol/L: 25.321 
 
 Surface and Volume Properties
  Accessible surface: 782.763  Positive charged surface: 465.739  Negative charged surface: 317.024  Volume: 423.125
  Hydrophobic surface: 438.112  Hydrophilic surface: 344.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02201878
NANOSIN-ZINC02028923