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


NCID-ZINC01665098

 MMsINC code: MMs02301265
Type: Neutral
Formula: C17H25NO6
SMILES:   O(C(=O)C)C1(CC(C(O)CC2CC(=O)NC(=O)C2)C(=O)C(C1)C)C
InChI:   InChI=1/C17H25NO6/c1-9-7-17(3,24-10(2)19)8-12(16(9)23)13(20)4-11-5-14(21)18-15(22)6-11/h9,11-13,20H,4-8H2,1-3H3,(H,18,21,22)/t9-,12+,13-,17+/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)=73.7082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.388 g/mol  logS: -1.6053  SlogP: 0.7272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102732  Sterimol/B1: 2.49857  Sterimol/B2: 3.0926  Sterimol/B3: 5.13969
  Sterimol/B4: 6.16295  Sterimol/L: 15.7199 
 
 Surface and Volume Properties
  Accessible surface: 549.908  Positive charged surface: 352.421  Negative charged surface: 197.487  Volume: 312.125
  Hydrophobic surface: 320.304  Hydrophilic surface: 229.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.