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


SIAL-ZINC05316540

 MMsINC code: MMs03929266
Type: Tautomer
Formula: C29H27NO6
SMILES:   O1C(c2c(cccc2)C1=O)/C(=C(\O)/C(=O)Nc1c(cccc1CC)C(C)C)/C(=O)c
1ccccc1O
InChI:   InChI=1/C29H27NO6/c1-4-17-10-9-14-18(16(2)3)24(17)30-28(34)26(33)23(25(32)21-13-7-8-15-22(21)31)27-19-11-5-6-12-20(19)29(35)36-27/h5-16,27,31,33H,4H2,1-3H3,(H,30,34)/b26-23+/t27-/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)=274.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.536 g/mol  logS: -7.67883  SlogP: 5.71867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198845  Sterimol/B1: 2.65017  Sterimol/B2: 4.80896  Sterimol/B3: 7.34952
  Sterimol/B4: 7.42423  Sterimol/L: 16.3418 
 
 Surface and Volume Properties
  Accessible surface: 724.224  Positive charged surface: 408.282  Negative charged surface: 315.943  Volume: 453.125
  Hydrophobic surface: 516.452  Hydrophilic surface: 207.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03929262
SIAL-ZINC05316540