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


IBS-ZINC02154122

MMsINC code: MMs01796451

Type: Neutral
Formula: C18H25NO3
SMILES:   O(CCCCC(C)C)c1ccc(cc1)C1CCC(=O)NC1=O
InChI:   InChI=1/C18H25NO3/c1-13(2)5-3-4-12-22-15-8-6-14(7-9-15)16-10-11-17(20)19-18(16)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H,19,20,21)/t16-/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)=44.2823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.402 g/mol  logS: -4.72712  SlogP: 3.4119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339947  Sterimol/B1: 3.07055  Sterimol/B2: 4.00231  Sterimol/B3: 4.50625
  Sterimol/B4: 4.95749  Sterimol/L: 19.4914 
 
 Surface and Volume Properties
  Accessible surface: 596.414  Positive charged surface: 407.624  Negative charged surface: 188.791  Volume: 312.125
  Hydrophobic surface: 435.233  Hydrophilic surface: 161.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.