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


IBS-ZINC02231001

 MMsINC code: MMs01810338
Type: Neutral
Formula: C22H23N3O6
SMILES:   O(C)c1c(OC)cc(cc1OC)C1N(CCO)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C22H23N3O6/c1-29-15-10-12(11-16(30-2)21(15)31-3)20-17-18(13-6-4-5-7-14(13)27)23-24-19(17)22(28)25(20)8-9-26/h4-7,10-11,20,26-27H,8-9H2,1-3H3,(H,23,24)/t20-/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)=157.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.441 g/mol  logS: -3.88611  SlogP: 2.4411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.474536  Sterimol/B1: 2.2147  Sterimol/B2: 5.82367  Sterimol/B3: 6.7394
  Sterimol/B4: 8.14544  Sterimol/L: 13.3532 
 
 Surface and Volume Properties
  Accessible surface: 657.631  Positive charged surface: 509.485  Negative charged surface: 148.146  Volume: 391.875
  Hydrophobic surface: 455.824  Hydrophilic surface: 201.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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.