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


PUBCHEM-ZINC05912358

 MMsINC code: MMs03441597
Type: Ionized
Formula: C6H14NO3+
SMILES:   O1C(C)C(O)C([NH3+])CC1O
InChI:   InChI=1/C6H13NO3/c1-3-6(9)4(7)2-5(8)10-3/h3-6,8-9H,2,7H2,1H3/p+1/t3-,4-,5-,6+/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)=10.7714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.182 g/mol  logS: 0.44638  SlogP: -1.915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217613  Sterimol/B1: 2.61474  Sterimol/B2: 3.03099  Sterimol/B3: 3.12226
  Sterimol/B4: 5.67735  Sterimol/L: 9.46847 
 
 Surface and Volume Properties
  Accessible surface: 324.809  Positive charged surface: 259.683  Negative charged surface: 65.1253  Volume: 142.375
  Hydrophobic surface: 152.093  Hydrophilic surface: 172.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03441596
PUBCHEM-ZINC05912358