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


IBS-ZINC02271923

 MMsINC code: MMs01820443
Type: Neutral
Formula: C17H25NO4
SMILES:   O(CCCC)c1ccccc1C(=O)NCCCCCC(O)=O
InChI:   InChI=1/C17H25NO4/c1-2-3-13-22-15-10-7-6-9-14(15)17(21)18-12-8-4-5-11-16(19)20/h6-7,9-10H,2-5,8,11-13H2,1H3,(H,18,21)(H,19,20)

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)=40.2579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.39 g/mol  logS: -3.10866  SlogP: 3.2403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118567  Sterimol/B1: 1.969  Sterimol/B2: 2.38015  Sterimol/B3: 2.38028
  Sterimol/B4: 9.83379  Sterimol/L: 20.6817 
 
 Surface and Volume Properties
  Accessible surface: 629.175  Positive charged surface: 447.694  Negative charged surface: 181.481  Volume: 315
  Hydrophobic surface: 471.004  Hydrophilic surface: 158.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01820444
IBS-ZINC02271923