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


PUBCHEM-ZINC04134475

MMsINC code: MMs03093566

Type: Ionized
Formula: C23H35O7-
SMILES:   O(C(=O)C(CC)C)C1C2C(=CC(O)C(C)C2CCC(O)CC(O)CC(=O)[O-])C=CC1
InChI:   InChI=1/C23H36O7/c1-4-13(2)23(29)30-20-7-5-6-15-10-19(26)14(3)18(22(15)20)9-8-16(24)11-17(25)12-21(27)28/h5-6,10,13-14,16-20,22,24-26H,4,7-9,11-12H2,1-3H3,(H,27,28)/p-1/t13-,14+,16+,17+,18-,19+,20-,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)=23.6571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.526 g/mol  logS: -2.49791  SlogP: 1.1057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162823  Sterimol/B1: 2.4452  Sterimol/B2: 2.69917  Sterimol/B3: 8.30359
  Sterimol/B4: 8.36483  Sterimol/L: 19.6378 
 
 Surface and Volume Properties
  Accessible surface: 721.061  Positive charged surface: 476.061  Negative charged surface: 245.001  Volume: 421.25
  Hydrophobic surface: 437.739  Hydrophilic surface: 283.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 8
 
 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:


MMs03093565
PUBCHEM-ZINC04134475