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


PUBCHEM-ZINC03766485

 MMsINC code: MMs03074933
Type: Tautomer
Formula: C22H24N2O6
SMILES:   O(C)c1ccc(cc1)C(=O)C=1C(N(CCNCCO)C(=O)C=1O)c1ccc(O)cc1
InChI:   InChI=1/C22H24N2O6/c1-30-17-8-4-15(5-9-17)20(27)18-19(14-2-6-16(26)7-3-14)24(22(29)21(18)28)12-10-23-11-13-25/h2-9,19,23,25-26,28H,10-13H2,1H3/t19-/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)=100.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -3.11543  SlogP: 1.6565  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.230887  Sterimol/B1: 2.19368  Sterimol/B2: 3.71179  Sterimol/B3: 7.31989
  Sterimol/B4: 11.2446  Sterimol/L: 15.9782 
 
 Surface and Volume Properties
  Accessible surface: 706.552  Positive charged surface: 480.195  Negative charged surface: 226.357  Volume: 386.875
  Hydrophobic surface: 470.499  Hydrophilic surface: 236.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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:  
   
Parent related molecule:


MMs03074932
PUBCHEM-ZINC03766485