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


NCID-ZINC01596906

 MMsINC code: MMs02250855
Type: Neutral
Formula: C9H13NO
SMILES:   Oc1c(C)c(C)c(N)cc1C
InChI:   InChI=1/C9H13NO/c1-5-4-8(10)6(2)7(3)9(5)11/h4,11H,10H2,1-3H3

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)=47.2487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.209 g/mol  logS: -1.22522  SlogP: 1.89966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491741  Sterimol/B1: 2.50613  Sterimol/B2: 2.52771  Sterimol/B3: 4.33745
  Sterimol/B4: 4.96814  Sterimol/L: 9.71462 
 
 Surface and Volume Properties
  Accessible surface: 347.824  Positive charged surface: 232.68  Negative charged surface: 115.144  Volume: 160.5
  Hydrophobic surface: 260.175  Hydrophilic surface: 87.649
 
 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.