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


APOLLO-ZINC03137602

 MMsINC code: MMs00055964
Type: Neutral
Formula: C5H11NO3
SMILES:   O(C(=O)C(N)CO)CC
InChI:   InChI=1/C5H11NO3/c1-2-9-5(8)4(6)3-7/h4,7H,2-3,6H2,1H3/t4-/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)=31.2534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: 0.18526  SlogP: -1.1309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796363  Sterimol/B1: 2.78942  Sterimol/B2: 2.7933  Sterimol/B3: 3.06352
  Sterimol/B4: 4.01839  Sterimol/L: 10.8345 
 
 Surface and Volume Properties
  Accessible surface: 330.862  Positive charged surface: 249.869  Negative charged surface: 80.9929  Volume: 128.75
  Hydrophobic surface: 166.938  Hydrophilic surface: 163.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.