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


PUBCHEM-ZINC05825923

 MMsINC code: MMs03402879
Type: Neutral
Formula: C19H21NO5
SMILES:   O1CCCC1CN1C(C)=C(C(OC)=O)\C(=C\c2ccccc2O)\C1=O
InChI:   InChI=1/C19H21NO5/c1-12-17(19(23)24-2)15(10-13-6-3-4-8-16(13)21)18(22)20(12)11-14-7-5-9-25-14/h3-4,6,8,10,14,21H,5,7,9,11H2,1-2H3/b15-10+/t14-/m1/s1

Download   format file 
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)=116.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.379 g/mol  logS: -3.41883  SlogP: 2.2438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721058  Sterimol/B1: 2.45146  Sterimol/B2: 3.97036  Sterimol/B3: 5.29395
  Sterimol/B4: 6.39629  Sterimol/L: 16.0539 
 
 Surface and Volume Properties
  Accessible surface: 564.017  Positive charged surface: 389.63  Negative charged surface: 174.388  Volume: 323
  Hydrophobic surface: 455.629  Hydrophilic surface: 108.388
 
 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.