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


NCID-ZINC05080493

 MMsINC code: MMs02437153
Type: Ionized
Formula: C6H14NO3+
SMILES:   OC1C(O)C([NH3+])CC1CO
InChI:   InChI=1/C6H13NO3/c7-4-1-3(2-8)5(9)6(4)10/h3-6,8-10H,1-2,7H2/p+1/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)=33.3348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.182 g/mol  logS: 0.92317  SlogP: -2.6691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247349  Sterimol/B1: 2.46087  Sterimol/B2: 2.55445  Sterimol/B3: 3.55643
  Sterimol/B4: 4.804  Sterimol/L: 9.20915 
 
 Surface and Volume Properties
  Accessible surface: 322.035  Positive charged surface: 265.903  Negative charged surface: 56.1319  Volume: 141.625
  Hydrophobic surface: 134.678  Hydrophilic surface: 187.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02437152
NCID-ZINC05080493