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


ACROSORGANICS-ZINC01697383

 MMsINC code: MMs00011296
Type: Neutral
Formula: C12H14O
SMILES:   O=C(C1CC1)c1ccc(cc1)CC
InChI:   InChI=1/C12H14O/c1-2-9-3-5-10(6-4-9)12(13)11-7-8-11/h3-6,11H,2,7-8H2,1H3

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)=48.5232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.243 g/mol  logS: -2.98779  SlogP: 2.84167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564029  Sterimol/B1: 2.07442  Sterimol/B2: 3.13966  Sterimol/B3: 3.50857
  Sterimol/B4: 4.44935  Sterimol/L: 13.1177 
 
 Surface and Volume Properties
  Accessible surface: 406.959  Positive charged surface: 245.05  Negative charged surface: 161.909  Volume: 191.125
  Hydrophobic surface: 314.178  Hydrophilic surface: 92.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.