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


ACROSORGANICS-ZINC04282960

 MMsINC code: MMs00017858
Type: Neutral
Formula: C7H15NO3
SMILES:   OC(=O)C(N)(CC(C)C)CO
InChI:   InChI=1/C7H15NO3/c1-5(2)3-7(8,4-9)6(10)11/h5,9H,3-4,8H2,1-2H3,(H,10,11)/t7-/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)=54.8207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.201 g/mol  logS: -0.63462  SlogP: -0.1931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291802  Sterimol/B1: 2.27726  Sterimol/B2: 2.56321  Sterimol/B3: 4.34219
  Sterimol/B4: 5.43897  Sterimol/L: 10.4443 
 
 Surface and Volume Properties
  Accessible surface: 347.077  Positive charged surface: 253.208  Negative charged surface: 93.8689  Volume: 161.125
  Hydrophobic surface: 148.105  Hydrophilic surface: 198.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00017859
ACROSORGANICS-ZINC04282960