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


NCID-ZINC01621966

 MMsINC code: MMs02269788
Type: Neutral
Formula: C9H11NO
SMILES:   O=C(CN)c1ccc(cc1)C
InChI:   InChI=1/C9H11NO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6,10H2,1H3

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)=45.2789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.193 g/mol  logS: -1.85507  SlogP: 1.13642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205163  Sterimol/B1: 2.26277  Sterimol/B2: 2.50384  Sterimol/B3: 3.29492
  Sterimol/B4: 4.31912  Sterimol/L: 12.006 
 
 Surface and Volume Properties
  Accessible surface: 353.857  Positive charged surface: 222.011  Negative charged surface: 131.846  Volume: 156.375
  Hydrophobic surface: 252.586  Hydrophilic surface: 101.271
 
 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


MMs02269789
NCID-ZINC01621966