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


CHEMBRIDGE-ZINC03830887

 MMsINC code: MMs00754720
Type: Ionized
Formula: C6H14NO5+
SMILES:   O1C(CO)C(O)C(O)C([NH3+])C1O
InChI:   InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3+,4+,5-,6-/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)=34.0607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.18 g/mol  logS: 1.38044  SlogP: -3.9718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305364  Sterimol/B1: 2.79071  Sterimol/B2: 3.38651  Sterimol/B3: 3.71176
  Sterimol/B4: 5.23909  Sterimol/L: 9.33203 
 
 Surface and Volume Properties
  Accessible surface: 344.015  Positive charged surface: 278.905  Negative charged surface: 65.1092  Volume: 154.375
  Hydrophobic surface: 125.693  Hydrophilic surface: 218.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs00754719
CHEMBRIDGE-ZINC03830887