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


PUBCHEM-ZINC05782671

 MMsINC code: MMs03383999
Type: Neutral
Formula: C11H15NO
SMILES:   O(C1CC1N)c1c(cccc1C)C
InChI:   InChI=1/C11H15NO/c1-7-4-3-5-8(2)11(7)13-10-6-9(10)12/h3-5,9-10H,6,12H2,1-2H3/t9-,10-/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)=40.7056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -1.79817  SlogP: 1.78184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894929  Sterimol/B1: 2.15859  Sterimol/B2: 2.7041  Sterimol/B3: 3.22584
  Sterimol/B4: 7.28245  Sterimol/L: 11.7886 
 
 Surface and Volume Properties
  Accessible surface: 402.627  Positive charged surface: 267.359  Negative charged surface: 135.269  Volume: 193.5
  Hydrophobic surface: 320.436  Hydrophilic surface: 82.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03384000
PUBCHEM-ZINC05782671