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


PUBCHEM-ZINC06031455

 MMsINC code: MMs03504017
Type: Ionized
Formula: C21H30NO8+
SMILES:   O1C2(CC(C)C(OC(=O)C)(C)C(OCC3=CC[NH+](CCC(OC2=O)C3=O)C)=O)C1
C
InChI:   InChI=1/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/p+1/b15-6-/t12-,13+,16-,20-,21-/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)=68.8986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.47 g/mol  logS: -3.59333  SlogP: -0.6256  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161097  Sterimol/B1: 2.34678  Sterimol/B2: 5.29674  Sterimol/B3: 5.77095
  Sterimol/B4: 6.80911  Sterimol/L: 15.6428 
 
 Surface and Volume Properties
  Accessible surface: 613.839  Positive charged surface: 431.205  Negative charged surface: 182.634  Volume: 398
  Hydrophobic surface: 450.943  Hydrophilic surface: 162.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03504016
PUBCHEM-ZINC06031455