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


ACROSORGANICS-ZINC01715388

 MMsINC code: MMs00011579
Type: Neutral
Formula: C6H13NO3
SMILES:   OC(C(C)C)C(N)C(O)=O
InChI:   InChI=1/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5+/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)=36.7985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.19405  SlogP: -0.5848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277443  Sterimol/B1: 2.02778  Sterimol/B2: 3.43449  Sterimol/B3: 3.47295
  Sterimol/B4: 4.93772  Sterimol/L: 9.84912 
 
 Surface and Volume Properties
  Accessible surface: 328.759  Positive charged surface: 220.351  Negative charged surface: 108.408  Volume: 144.125
  Hydrophobic surface: 121.978  Hydrophilic surface: 206.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.