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


IBS-ZINC04084895

 MMsINC code: MMs01879352
Type: Neutral
Formula: C24H23NO4
SMILES:   O1c2c(cc3c(occ3C)c2)C(C)=C(CC(=O)NCC(C)c2ccccc2)C1=O
InChI:   InChI=1/C24H23NO4/c1-14(17-7-5-4-6-8-17)12-25-23(26)10-20-16(3)19-9-18-15(2)13-28-21(18)11-22(19)29-24(20)27/h4-9,11,13-14H,10,12H2,1-3H3,(H,25,26)/t14-/m0/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)=95.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.451 g/mol  logS: -6.80242  SlogP: 4.74372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663926  Sterimol/B1: 2.35509  Sterimol/B2: 3.64934  Sterimol/B3: 4.96601
  Sterimol/B4: 7.68306  Sterimol/L: 19.9333 
 
 Surface and Volume Properties
  Accessible surface: 682.186  Positive charged surface: 390.997  Negative charged surface: 285.383  Volume: 376.625
  Hydrophobic surface: 565.252  Hydrophilic surface: 116.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.