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


PUBCHEM-ZINC06380857

 MMsINC code: MMs03694853
Type: Neutral
Formula: C12H15NO3
SMILES:   Oc1ccccc1\C=N\C(CCC)C(O)=O
InChI:   InChI=1/C12H15NO3/c1-2-5-10(12(15)16)13-8-9-6-3-4-7-11(9)14/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/b13-8+/t10-/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)=57.8202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.16385  SlogP: 2.0644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152955  Sterimol/B1: 2.4621  Sterimol/B2: 3.66577  Sterimol/B3: 4.10893
  Sterimol/B4: 7.50556  Sterimol/L: 12.8447 
 
 Surface and Volume Properties
  Accessible surface: 455.937  Positive charged surface: 295.763  Negative charged surface: 160.174  Volume: 220
  Hydrophobic surface: 303.174  Hydrophilic surface: 152.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03694854
PUBCHEM-ZINC06380857