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


PUBCHEM-ZINC03677750

MMsINC code: MMs03039616

Type: Neutral
Formula: C18H21NO4
SMILES:   O(Cc1ccc(OC)cc1)c1ccc(cc1)C(N)C(OCC)=O
InChI:   InChI=1/C18H21NO4/c1-3-22-18(20)17(19)14-6-10-16(11-7-14)23-12-13-4-8-15(21-2)9-5-13/h4-11,17H,3,12,19H2,1-2H3/t17-/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)=98.4757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -3.65384  SlogP: 3.199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412023  Sterimol/B1: 2.25157  Sterimol/B2: 3.5418  Sterimol/B3: 3.74888
  Sterimol/B4: 7.85805  Sterimol/L: 18.7537 
 
 Surface and Volume Properties
  Accessible surface: 614.511  Positive charged surface: 414.516  Negative charged surface: 199.995  Volume: 311.75
  Hydrophobic surface: 489.134  Hydrophilic surface: 125.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.