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


ACROSORGANICS-ZINC00164819

 MMsINC code: MMs00006292
Type: Neutral
Formula: C9H9NO
SMILES:   O=C=Nc1cc(cc(c1)C)C
InChI:   InChI=1/C9H9NO/c1-7-3-8(2)5-9(4-7)10-6-11/h3-5H,1-2H3

Download   format file 
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)=34.9166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.177 g/mol  logS: -2.26303  SlogP: 2.27074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0352847  Sterimol/B1: 2.19959  Sterimol/B2: 2.51211  Sterimol/B3: 2.51427
  Sterimol/B4: 6.85834  Sterimol/L: 10.5641 
 
 Surface and Volume Properties
  Accessible surface: 347.763  Positive charged surface: 199.004  Negative charged surface: 148.759  Volume: 155.125
  Hydrophobic surface: 255.064  Hydrophilic surface: 92.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.