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


ASINEX-ZINC00285867

 MMsINC code: MMs00108849
Type: Neutral
Formula: C10H15NO2
SMILES:   O(CC(O)CNc1ccccc1)C
InChI:   InChI=1/C10H15NO2/c1-13-8-10(12)7-11-9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-/m0/s1

Download   format file 
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)=54.3841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -1.12144  SlogP: 1.1058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316964  Sterimol/B1: 2.40611  Sterimol/B2: 3.28932  Sterimol/B3: 3.74468
  Sterimol/B4: 4.06918  Sterimol/L: 14.7667 
 
 Surface and Volume Properties
  Accessible surface: 414.892  Positive charged surface: 300.686  Negative charged surface: 114.206  Volume: 191.625
  Hydrophobic surface: 349.182  Hydrophilic surface: 65.71
 
 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: no related molecules available.