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


NANOSIN-ZINC04254159

 MMsINC code: MMs02204366
Type: Neutral
Formula: C14H20N2O5
SMILES:   O1C(C)C(O)C(O)C(O)C1Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C14H20N2O5/c1-7-11(18)12(19)13(20)14(21-7)16-10-5-3-9(4-6-10)15-8(2)17/h3-7,11-14,16,18-20H,1-2H3,(H,15,17)/t7-,11-,12+,13+,14-/m1/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)=104.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.323 g/mol  logS: -1.28259  SlogP: -0.1156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589405  Sterimol/B1: 2.20106  Sterimol/B2: 2.41981  Sterimol/B3: 4.55873
  Sterimol/B4: 6.24605  Sterimol/L: 16.5944 
 
 Surface and Volume Properties
  Accessible surface: 534.144  Positive charged surface: 348.681  Negative charged surface: 185.462  Volume: 272.5
  Hydrophobic surface: 328.059  Hydrophilic surface: 206.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.