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


CHEMSTAR-ZINC04554664

 MMsINC code: MMs01118268
Type: Neutral
Formula: C20H21NO3
SMILES:   OC1(c2c(N(CCC)C1=O)cccc2)C(C(=O)c1ccccc1)C
InChI:   InChI=1/C20H21NO3/c1-3-13-21-17-12-8-7-11-16(17)20(24,19(21)23)14(2)18(22)15-9-5-4-6-10-15/h4-12,14,24H,3,13H2,1-2H3/t14-,20-/m0/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)=98.4923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -4.11276  SlogP: 3.4613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680982  Sterimol/B1: 2.36357  Sterimol/B2: 3.35468  Sterimol/B3: 4.23767
  Sterimol/B4: 8.80105  Sterimol/L: 16.1987 
 
 Surface and Volume Properties
  Accessible surface: 568.608  Positive charged surface: 335.785  Negative charged surface: 232.822  Volume: 322.375
  Hydrophobic surface: 456.814  Hydrophilic surface: 111.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.