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


NCID-ZINC05574788

 MMsINC code: MMs02477170
Type: Neutral
Formula: C11H15NO
SMILES:   Oc1c2c(ccc1)C(NC)CCC2
InChI:   InChI=1/C11H15NO/c1-12-10-6-2-5-9-8(10)4-3-7-11(9)13/h3-4,7,10,12-13H,2,5-6H2,1H3/t10-/m0/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)=31.1076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -1.35084  SlogP: 2.08447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892903  Sterimol/B1: 2.77179  Sterimol/B2: 3.13593  Sterimol/B3: 3.97635
  Sterimol/B4: 5.73886  Sterimol/L: 10.9126 
 
 Surface and Volume Properties
  Accessible surface: 381.784  Positive charged surface: 286.643  Negative charged surface: 95.1403  Volume: 186.75
  Hydrophobic surface: 318.789  Hydrophilic surface: 62.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02477171
NCID-ZINC05574788