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


PUBCHEM-ZINC04533821

 MMsINC code: MMs03130805
Type: Neutral
Formula: C12H21NO9
SMILES:   O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(O)C(OC)=O
InChI:   InChI=1/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15)/t6-,7-,8-,9-,10+,12-/m1/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)=95.4046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.298 g/mol  logS: 0.28485  SlogP: -3.7834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3489  Sterimol/B1: 2.09525  Sterimol/B2: 2.56831  Sterimol/B3: 6.30778
  Sterimol/B4: 9.07782  Sterimol/L: 12.6119 
 
 Surface and Volume Properties
  Accessible surface: 535.549  Positive charged surface: 393.748  Negative charged surface: 141.801  Volume: 276.125
  Hydrophobic surface: 285.445  Hydrophilic surface: 250.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.