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


PUBCHEM-ZINC04202770

 MMsINC code: MMs03099032
Type: Ionized
Formula: C7H14NO2+
SMILES:   O(C(=O)C1C[NH2+]CC1C)C
InChI:   InChI=1/C7H13NO2/c1-5-3-8-4-6(5)7(9)10-2/h5-6,8H,3-4H2,1-2H3/p+1/t5-,6-/m1/s1

Download   format file 
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)=7.72313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.194 g/mol  logS: -0.05012  SlogP: -1.0113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112586  Sterimol/B1: 2.14288  Sterimol/B2: 2.77095  Sterimol/B3: 3.06417
  Sterimol/B4: 5.70525  Sterimol/L: 10.467 
 
 Surface and Volume Properties
  Accessible surface: 341.624  Positive charged surface: 297.62  Negative charged surface: 44.0041  Volume: 148.5
  Hydrophobic surface: 235.548  Hydrophilic surface: 106.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03099031
PUBCHEM-ZINC04202770