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


PUBCHEM-ZINC02508024

 MMsINC code: MMs02890687
Type: Neutral
Formula: C14H27NO8
SMILES:   O(C(=O)CN(C(C)C)C(C)C)CC(O)C(O)C(O)C(O)C(O)=O
InChI:   InChI=1/C14H27NO8/c1-7(2)15(8(3)4)5-10(17)23-6-9(16)11(18)12(19)13(20)14(21)22/h7-9,11-13,16,18-20H,5-6H2,1-4H3,(H,21,22)/t9-,11-,12-,13-/m0/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)=142.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.369 g/mol  logS: -0.39112  SlogP: -1.8234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0537629  Sterimol/B1: 2.37356  Sterimol/B2: 2.57304  Sterimol/B3: 4.79708
  Sterimol/B4: 6.10499  Sterimol/L: 18.1026 
 
 Surface and Volume Properties
  Accessible surface: 591.963  Positive charged surface: 398.328  Negative charged surface: 193.634  Volume: 311.75
  Hydrophobic surface: 268.35  Hydrophilic surface: 323.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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.