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


ACROSORGANICS-ZINC01576782

 MMsINC code: MMs00009368
Type: Ionized
Formula: C3H10NO+
SMILES:   OCC([NH3+])C
InChI:   InChI=1/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/p+1/t3-/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)=6.08118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 76.119 g/mol  logS: 0.61782  SlogP: -1.3909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.352855  Sterimol/B1: 2.5003  Sterimol/B2: 2.54917  Sterimol/B3: 3.29461
  Sterimol/B4: 4.30444  Sterimol/L: 7.57763 
 
 Surface and Volume Properties
  Accessible surface: 246.996  Positive charged surface: 215.793  Negative charged surface: 31.2026  Volume: 87.375
  Hydrophobic surface: 122.904  Hydrophilic surface: 124.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00009367
ACROSORGANICS-ZINC01576782