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


PUBCHEM-ZINC06020970

 MMsINC code: MMs03496161
Type: Ionized
Formula: C10H16NO3+
SMILES:   Oc1cc(O)c(O)cc1CC([NH2+]C)C
InChI:   InChI=1/C10H15NO3/c1-6(11-2)3-7-4-9(13)10(14)5-8(7)12/h4-6,11-14H,3H2,1-2H3/p+1/t6-/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)=24.9568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -0.40382  SlogP: -0.07243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204095  Sterimol/B1: 2.67466  Sterimol/B2: 3.82639  Sterimol/B3: 4.22055
  Sterimol/B4: 4.71345  Sterimol/L: 11.7586 
 
 Surface and Volume Properties
  Accessible surface: 409.195  Positive charged surface: 300.309  Negative charged surface: 108.886  Volume: 198.875
  Hydrophobic surface: 221.897  Hydrophilic surface: 187.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03496160
PUBCHEM-ZINC06020970