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


AURORAFEINCHEMIE-ZINC05216977

 MMsINC code: MMs00472934
Type: Neutral
Formula: C23H21NO4
SMILES:   O1C23C(C(C1C=C2)C(O)=O)C(=O)N(C3CC(C)=C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H21NO4/c1-13(2)12-18-23-11-10-17(28-23)19(22(26)27)20(23)21(25)24(18)16-9-5-7-14-6-3-4-8-15(14)16/h3-11,17-20H,1,12H2,2H3,(H,26,27)/t17-,18-,19-,20+,23-/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)=183.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.424 g/mol  logS: -4.98464  SlogP: 3.5456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22554  Sterimol/B1: 2.91141  Sterimol/B2: 3.54408  Sterimol/B3: 5.58664
  Sterimol/B4: 7.04871  Sterimol/L: 13.637 
 
 Surface and Volume Properties
  Accessible surface: 563.001  Positive charged surface: 307.347  Negative charged surface: 244.787  Volume: 348.5
  Hydrophobic surface: 405.473  Hydrophilic surface: 157.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00472935
AURORAFEINCHEMIE-ZINC05216977