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


NCID-ZINC04963932

 MMsINC code: MMs02420579
Type: Neutral
Formula: C9H11NO
SMILES:   O\N=C(\C)/c1ccccc1C
InChI:   InChI=1/C9H11NO/c1-7-5-3-4-6-9(7)8(2)10-11/h3-6,11H,1-2H3/b10-8+

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)=53.7317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.193 g/mol  logS: -1.98629  SlogP: 2.19322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139986  Sterimol/B1: 2.19605  Sterimol/B2: 2.64039  Sterimol/B3: 3.75389
  Sterimol/B4: 6.10116  Sterimol/L: 10.6578 
 
 Surface and Volume Properties
  Accessible surface: 352.725  Positive charged surface: 204.697  Negative charged surface: 148.028  Volume: 157.75
  Hydrophobic surface: 279.662  Hydrophilic surface: 73.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.