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


NCID-ZINC04945991

 MMsINC code: MMs02417686
Type: Neutral
Formula: C24H19NO4
SMILES:   O(C(=O)c1ccc([N+](=O)[O-])cc1)C1(C2CC(C1)c1c2cccc1)c1ccccc1
InChI:   InChI=1/C24H19NO4/c26-23(16-10-12-19(13-11-16)25(27)28)29-24(18-6-2-1-3-7-18)15-17-14-22(24)21-9-5-4-8-20(17)21/h1-13,17,22H,14-15H2/t17-,22-,24-/m1/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)=161.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.419 g/mol  logS: -6.63948  SlogP: 5.6334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100167  Sterimol/B1: 2.50847  Sterimol/B2: 3.64794  Sterimol/B3: 3.86321
  Sterimol/B4: 8.53981  Sterimol/L: 17.7579 
 
 Surface and Volume Properties
  Accessible surface: 612.212  Positive charged surface: 324.484  Negative charged surface: 287.728  Volume: 358.125
  Hydrophobic surface: 516.281  Hydrophilic surface: 95.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.