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


PUBCHEM-ZINC06424827

 MMsINC code: MMs03724455
Type: Ionized
Formula: C8H18NO3+
SMILES:   O1CC([NH2+]CC)C(OC)CC1O
InChI:   InChI=1/C8H17NO3/c1-3-9-6-5-12-8(10)4-7(6)11-2/h6-10H,3-5H2,1-2H3/p+1/t6-,7-,8+/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)=19.2475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.236 g/mol  logS: 0.02562  SlogP: -1.308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117637  Sterimol/B1: 2.79271  Sterimol/B2: 3.3313  Sterimol/B3: 4.21999
  Sterimol/B4: 5.12861  Sterimol/L: 11.2341 
 
 Surface and Volume Properties
  Accessible surface: 390.206  Positive charged surface: 331.496  Negative charged surface: 58.7104  Volume: 181.125
  Hydrophobic surface: 277.101  Hydrophilic surface: 113.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03724454
PUBCHEM-ZINC06424827