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


ACROSORGANICS-ZINC00135384

 MMsINC code: MMs00004435
Type: Ionized
Formula: C8H14NO3-
SMILES:   O=C(NC(CC(C)C)C(=O)[O-])C
InChI:   InChI=1/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m0/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)=23.0354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.204 g/mol  logS: -1.58618  SlogP: -0.7129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23602  Sterimol/B1: 2.52082  Sterimol/B2: 2.9029  Sterimol/B3: 4.62697
  Sterimol/B4: 6.15646  Sterimol/L: 10.3351 
 
 Surface and Volume Properties
  Accessible surface: 376.568  Positive charged surface: 226.056  Negative charged surface: 150.512  Volume: 174.125
  Hydrophobic surface: 219.975  Hydrophilic surface: 156.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs00004434
ACROSORGANICS-ZINC00135384