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


NCID-ZINC05080491

 MMsINC code: MMs02437148
Type: Neutral
Formula: C6H13NO3
SMILES:   OC1C(O)C(N)CC1CO
InChI:   InChI=1/C6H13NO3/c7-4-1-3(2-8)5(9)6(4)10/h3-6,8-10H,1-2,7H2/t3-,4+,5-,6+/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)=43.2501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.89878  SlogP: -1.9523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16798  Sterimol/B1: 2.56211  Sterimol/B2: 2.66405  Sterimol/B3: 3.3377
  Sterimol/B4: 5.68493  Sterimol/L: 9.71188 
 
 Surface and Volume Properties
  Accessible surface: 327.336  Positive charged surface: 267.138  Negative charged surface: 60.1982  Volume: 139.125
  Hydrophobic surface: 138.288  Hydrophilic surface: 189.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02437149
NCID-ZINC05080491