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


NCID-ZINC01698608

 MMsINC code: MMs02328870
Type: Neutral
Formula: C13H22N2O5
SMILES:   O(C(=O)C(NC(=O)C1(NC(=O)C)CCCC1)CO)CC
InChI:   InChI=1/C13H22N2O5/c1-3-20-11(18)10(8-16)14-12(19)13(15-9(2)17)6-4-5-7-13/h10,16H,3-8H2,1-2H3,(H,14,19)(H,15,17)/t10-/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)=60.1229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.328 g/mol  logS: -1.4318  SlogP: -0.5245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858448  Sterimol/B1: 3.28283  Sterimol/B2: 3.80217  Sterimol/B3: 4.55342
  Sterimol/B4: 5.63602  Sterimol/L: 15.4186 
 
 Surface and Volume Properties
  Accessible surface: 539.719  Positive charged surface: 389.845  Negative charged surface: 149.874  Volume: 271.25
  Hydrophobic surface: 391.3  Hydrophilic surface: 148.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.