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


PUBCHEM-ZINC06036610

 MMsINC code: MMs03506508
Type: Ionized
Formula: C7H18NO2+
SMILES:   OCC([NH+](C(CO)C)C)C
InChI:   InChI=1/C7H17NO2/c1-6(4-9)8(3)7(2)5-10/h6-7,9-10H,4-5H2,1-3H3/p+1/t6-,7-/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)=35.9526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.226 g/mol  logS: 0.28662  SlogP: -1.7373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27138  Sterimol/B1: 2.26403  Sterimol/B2: 2.821  Sterimol/B3: 3.90698
  Sterimol/B4: 5.22904  Sterimol/L: 9.97498 
 
 Surface and Volume Properties
  Accessible surface: 347.896  Positive charged surface: 298.602  Negative charged surface: 49.2946  Volume: 164.875
  Hydrophobic surface: 217.714  Hydrophilic surface: 130.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03506507
PUBCHEM-ZINC06036610