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


NCID-ZINC05572700

 MMsINC code: MMs02476383
Type: Ionized
Formula: C8H15NO4
SMILES:   OC1C([NH+]2C(C1O)C(O)CC2)C[O-]
InChI:   InChI=1/C8H14NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,11-13H,1-3H2/q-1/p+1/t4-,5-,6-,7+,8-/m1/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)=35.1728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: 0.77515  SlogP: -3.461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199799  Sterimol/B1: 3.04393  Sterimol/B2: 3.26094  Sterimol/B3: 3.42052
  Sterimol/B4: 5.79408  Sterimol/L: 10.0374 
 
 Surface and Volume Properties
  Accessible surface: 353.596  Positive charged surface: 250.086  Negative charged surface: 103.511  Volume: 170.625
  Hydrophobic surface: 186.467  Hydrophilic surface: 167.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 1  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:


MMs02476382
NCID-ZINC05572700