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


CHEMBRIDGE-ZINC04947250

 MMsINC code: MMs00812283
Type: Neutral
Formula: C10H11NO
SMILES:   O=C1NC(Cc2c1cccc2)C
InChI:   InChI=1/C10H11NO/c1-7-6-8-4-2-3-5-9(8)10(12)11-7/h2-5,7H,6H2,1H3,(H,11,12)/t7-/m1/s1

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)=31.5651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.204 g/mol  logS: -2.04209  SlogP: 1.36097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170168  Sterimol/B1: 1.969  Sterimol/B2: 3.4787  Sterimol/B3: 4.70187
  Sterimol/B4: 5.15313  Sterimol/L: 9.83374 
 
 Surface and Volume Properties
  Accessible surface: 343.962  Positive charged surface: 216.104  Negative charged surface: 127.858  Volume: 163.875
  Hydrophobic surface: 255.084  Hydrophilic surface: 88.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.