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


NCID-ZINC05722705

 MMsINC code: MMs02489533
Type: Neutral
Formula: C14H20N2O5
SMILES:   O=C1NC(=O)N(C=C1C)C1C(C)(C)C(C(OC)=O)C1CO
InChI:   InChI=1/C14H20N2O5/c1-7-5-16(13(20)15-11(7)18)10-8(6-17)9(12(19)21-4)14(10,2)3/h5,8-10,17H,6H2,1-4H3,(H,15,18,20)/t8-,9-,10-/m0/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)=158.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.323 g/mol  logS: -1.1166  SlogP: 0.2481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196294  Sterimol/B1: 2.29016  Sterimol/B2: 2.91045  Sterimol/B3: 4.95253
  Sterimol/B4: 7.34568  Sterimol/L: 13.8488 
 
 Surface and Volume Properties
  Accessible surface: 489.363  Positive charged surface: 298.092  Negative charged surface: 147.618  Volume: 266.5
  Hydrophobic surface: 278.705  Hydrophilic surface: 210.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.