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


IBS-ZINC04029343

 MMsINC code: MMs01875884
Type: Neutral
Formula: C23H24N2O5
SMILES:   O(C)c1ccc(OC)cc1C1N(C(=O)CC)C(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C23H24N2O5/c1-4-20(26)25-18(23(27)28)12-15-14-7-5-6-8-17(14)24-21(15)22(25)16-11-13(29-2)9-10-19(16)30-3/h5-11,18,22,24H,4,12H2,1-3H3,(H,27,28)/t18-,22-/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)=204.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -4.12534  SlogP: 3.61787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338809  Sterimol/B1: 3.20645  Sterimol/B2: 4.77636  Sterimol/B3: 7.06524
  Sterimol/B4: 8.93728  Sterimol/L: 13.9728 
 
 Surface and Volume Properties
  Accessible surface: 650.83  Positive charged surface: 450.027  Negative charged surface: 194.02  Volume: 378.125
  Hydrophobic surface: 516.829  Hydrophilic surface: 134.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01875885
IBS-ZINC04029343