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


PUBCHEM-ZINC05157116

 MMsINC code: MMs03213561
Type: Neutral
Formula: C6H13NO4
SMILES:   O1CC(N)C(O)C(O)C1CO
InChI:   InChI=1/C6H13NO4/c7-3-2-11-4(1-8)6(10)5(3)9/h3-6,8-10H,1-2,7H2/t3-,4+,5+,6+/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)=60.5881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 1.03424  SlogP: -2.5734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982296  Sterimol/B1: 2.40054  Sterimol/B2: 2.70507  Sterimol/B3: 3.02246
  Sterimol/B4: 5.5508  Sterimol/L: 10.6437 
 
 Surface and Volume Properties
  Accessible surface: 337.388  Positive charged surface: 260.82  Negative charged surface: 76.5685  Volume: 146.75
  Hydrophobic surface: 140.805  Hydrophilic surface: 196.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03213562
PUBCHEM-ZINC05157116