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


PUBCHEM-ZINC06070120

 MMsINC code: MMs03523011
Type: Neutral
Formula: C9H13NO2
SMILES:   Oc1ccc(cc1C)C(O)CN
InChI:   InChI=1/C9H13NO2/c1-6-4-7(9(12)5-10)2-3-8(6)11/h2-4,9,11-12H,5,10H2,1H3/t9-/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)=45.2964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.64578  SlogP: 0.78822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827138  Sterimol/B1: 2.30624  Sterimol/B2: 2.83957  Sterimol/B3: 3.09647
  Sterimol/B4: 5.87158  Sterimol/L: 11.3747 
 
 Surface and Volume Properties
  Accessible surface: 371.361  Positive charged surface: 252.415  Negative charged surface: 118.945  Volume: 170.125
  Hydrophobic surface: 225.394  Hydrophilic surface: 145.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.