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


CHEMBRIDGE-ZINC04651410

 MMsINC code: MMs00774375
Type: Neutral
Formula: C20H21NO4
SMILES:   O=C1N(C(=O)C2C3CCC(C12)C3=C(C)C)c1cc(ccc1)C(OC)=O
InChI:   InChI=1/C20H21NO4/c1-10(2)15-13-7-8-14(15)17-16(13)18(22)21(19(17)23)12-6-4-5-11(9-12)20(24)25-3/h4-6,9,13-14,16-17H,7-8H2,1-3H3/t13-,14+,16-,17-/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)=147.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -4.23297  SlogP: 2.955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679194  Sterimol/B1: 2.49648  Sterimol/B2: 4.43097  Sterimol/B3: 4.70761
  Sterimol/B4: 5.88863  Sterimol/L: 18.0225 
 
 Surface and Volume Properties
  Accessible surface: 585.463  Positive charged surface: 378.71  Negative charged surface: 206.753  Volume: 324.625
  Hydrophobic surface: 480.685  Hydrophilic surface: 104.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.