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


PUBCHEM-ZINC05414435

 MMsINC code: MMs03261575
Type: Neutral
Formula: C10H13NO2
SMILES:   Oc1cc(ccc1/C(=N/O)/CC)C
InChI:   InChI=1/C10H13NO2/c1-3-9(11-13)8-5-4-7(2)6-10(8)12/h4-6,12-13H,3H2,1-2H3/b11-9-

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)=57.0387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.82611  SlogP: 2.28892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121212  Sterimol/B1: 2.80307  Sterimol/B2: 3.50728  Sterimol/B3: 4.10306
  Sterimol/B4: 4.14595  Sterimol/L: 12.1514 
 
 Surface and Volume Properties
  Accessible surface: 395.885  Positive charged surface: 264.209  Negative charged surface: 131.676  Volume: 183
  Hydrophobic surface: 271.938  Hydrophilic surface: 123.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.