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


FDA-ZINC08101142

 MMsINC code: MMs01727681
Type: Neutral
Formula: C18H36N4O11
SMILES:   O1C(CO)C(O)C(O)C(N)C1OC1C(O)C(OC2OC(CO)C(O)C(N)C2O)C(N)CC1N
InChI:   InChI=1/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9+,10+,11+,12-,13+,14-,15+,16+,17+,18+/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)=200.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.503 g/mol  logS: 2.08149  SlogP: -7.2914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174698  Sterimol/B1: 2.44171  Sterimol/B2: 3.60758  Sterimol/B3: 5.60258
  Sterimol/B4: 9.07123  Sterimol/L: 15.4558 
 
 Surface and Volume Properties
  Accessible surface: 707.191  Positive charged surface: 587.341  Negative charged surface: 119.85  Volume: 416.75
  Hydrophobic surface: 259.484  Hydrophilic surface: 447.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 11  Hydrogen bond acceptors: 15  Acid groups: 0  Basic groups: 0
  Chiral centers: 15
 
 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


MMs01727682
FDA-ZINC08101142