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


IFLAB-ZINC05258891

 MMsINC code: MMs02087924
Type: Neutral
Formula: C17H20N2O4
SMILES:   OC(=O)C(NCCCO)CC(=O)Nc1cc2c(cc1)cccc2
InChI:   InChI=1/C17H20N2O4/c20-9-3-8-18-15(17(22)23)11-16(21)19-14-7-6-12-4-1-2-5-13(12)10-14/h1-2,4-7,10,15,18,20H,3,8-9,11H2,(H,19,21)(H,22,23)/t15-/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)=71.8335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -3.10878  SlogP: 1.5936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626059  Sterimol/B1: 3.5738  Sterimol/B2: 3.77257  Sterimol/B3: 4.62603
  Sterimol/B4: 6.94457  Sterimol/L: 15.9779 
 
 Surface and Volume Properties
  Accessible surface: 591.934  Positive charged surface: 381.629  Negative charged surface: 198.821  Volume: 303
  Hydrophobic surface: 408.868  Hydrophilic surface: 183.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.