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


IFLAB-ZINC05258431

 MMsINC code: MMs02087515
Type: Neutral
Formula: C16H24N2O4
SMILES:   OC(CNC(CC(=O)Nc1c(cc(cc1C)C)C)C(O)=O)C
InChI:   InChI=1/C16H24N2O4/c1-9-5-10(2)15(11(3)6-9)18-14(20)7-13(16(21)22)17-8-12(4)19/h5-6,12-13,17,19H,7-8H2,1-4H3,(H,18,20)(H,21,22)/t12-,13+/m1/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)=87.2289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.378 g/mol  logS: -2.1512  SlogP: 1.36406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154849  Sterimol/B1: 3.61291  Sterimol/B2: 4.55877  Sterimol/B3: 4.71454
  Sterimol/B4: 7.07167  Sterimol/L: 15.0069 
 
 Surface and Volume Properties
  Accessible surface: 589.051  Positive charged surface: 395.277  Negative charged surface: 193.774  Volume: 305.5
  Hydrophobic surface: 417.126  Hydrophilic surface: 171.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.