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


NCID-ZINC05369395

 MMsINC code: MMs02455483
Type: Neutral
Formula: C17H24ClN3O11
SMILES:   ClCCN(N=O)C(=O)NC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C17H24ClN3O11/c1-8(22)28-7-12-13(29-9(2)23)14(30-10(3)24)15(31-11(4)25)16(32-12)19-17(26)21(20-27)6-5-18/h12-16H,5-7H2,1-4H3,(H,19,26)/t12-,13+,14-,15-,16+/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)=56.7689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.842 g/mol  logS: -2.63729  SlogP: 0.0013  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.242639  Sterimol/B1: 2.82833  Sterimol/B2: 4.19107  Sterimol/B3: 6.00172
  Sterimol/B4: 10.8366  Sterimol/L: 13.7294 
 
 Surface and Volume Properties
  Accessible surface: 733.524  Positive charged surface: 402.773  Negative charged surface: 330.751  Volume: 397.375
  Hydrophobic surface: 489.757  Hydrophilic surface: 243.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.