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


PUBCHEM-ZINC00389589

 MMsINC code: MMs02671417
Type: Neutral
Formula: C7H9NO
SMILES:   Oc1cccc(C)c1N
InChI:   InChI=1/C7H9NO/c1-5-3-2-4-6(9)7(5)8/h2-4,9H,8H2,1H3

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)=39.3957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.155 g/mol  logS: -0.90428  SlogP: 1.28282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035899  Sterimol/B1: 2.07917  Sterimol/B2: 2.49874  Sterimol/B3: 4.09205
  Sterimol/B4: 4.30142  Sterimol/L: 8.77177 
 
 Surface and Volume Properties
  Accessible surface: 301.669  Positive charged surface: 192.432  Negative charged surface: 109.237  Volume: 125.75
  Hydrophobic surface: 208.822  Hydrophilic surface: 92.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.