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


NCID-ZINC01585589

 MMsINC code: MMs02241934
Type: Neutral
Formula: C22H23NO6
SMILES:   O(C)C1=CC=C2C(CC(NC(=O)C(=O)C)Cc3cc(OC)c(OC)cc23)=CC1=O
InChI:   InChI=1/C22H23NO6/c1-12(24)22(26)23-15-7-13-9-18(25)19(27-2)6-5-16(13)17-11-21(29-4)20(28-3)10-14(17)8-15/h5-6,9-11,15H,7-8H2,1-4H3,(H,23,26)/t15-/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)=170.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -4.13951  SlogP: 2.14657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0964336  Sterimol/B1: 2.52666  Sterimol/B2: 3.11407  Sterimol/B3: 4.81629
  Sterimol/B4: 10.2016  Sterimol/L: 17.0989 
 
 Surface and Volume Properties
  Accessible surface: 637.556  Positive charged surface: 449.437  Negative charged surface: 188.119  Volume: 368.5
  Hydrophobic surface: 499.776  Hydrophilic surface: 137.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.