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


PUBCHEM-ZINC05973474

 MMsINC code: MMs03469045
Type: Ionized
Formula: C9H20NO3+
SMILES:   OC1C([NH+](CC1O)CCCC)CO
InChI:   InChI=1/C9H19NO3/c1-2-3-4-10-5-8(12)9(13)7(10)6-11/h7-9,11-13H,2-6H2,1H3/p+1/t7-,8-,9-/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)=40.6249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.263 g/mol  logS: -0.04946  SlogP: -2.2323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153525  Sterimol/B1: 3.33834  Sterimol/B2: 3.7079  Sterimol/B3: 3.75717
  Sterimol/B4: 4.11227  Sterimol/L: 12.198 
 
 Surface and Volume Properties
  Accessible surface: 407.797  Positive charged surface: 335.279  Negative charged surface: 72.5184  Volume: 195
  Hydrophobic surface: 260.675  Hydrophilic surface: 147.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03469044
PUBCHEM-ZINC05973474