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


IBS-ZINC00485635

 MMsINC code: MMs01736769
Type: Neutral
Formula: C18H21NO4
SMILES:   O1C2C3(C(NC(=O)C3C(OCC)=O)c3c1cccc3)CCCC2
InChI:   InChI=1/C18H21NO4/c1-2-22-17(21)14-16(20)19-15-11-7-3-4-8-12(11)23-13-9-5-6-10-18(13,14)15/h3-4,7-8,13-15H,2,5-6,9-10H2,1H3,(H,19,20)/t13-,14+,15-,18-/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)=72.9255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -3.59119  SlogP: 2.4537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294551  Sterimol/B1: 2.57026  Sterimol/B2: 4.28167  Sterimol/B3: 4.92874
  Sterimol/B4: 8.37993  Sterimol/L: 12.346 
 
 Surface and Volume Properties
  Accessible surface: 503.415  Positive charged surface: 337.879  Negative charged surface: 165.536  Volume: 294
  Hydrophobic surface: 395.07  Hydrophilic surface: 108.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.