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


ALFAAESAR-ZINC05225376

 MMsINC code: MMs00025452
Type: Neutral
Formula: C12H18O
SMILES:   OC(C(CCC)C)c1ccccc1
InChI:   InChI=1/C12H18O/c1-3-7-10(2)12(13)11-8-5-4-6-9-11/h4-6,8-10,12-13H,3,7H2,1-2H3/t10-,12+/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)=44.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -2.91709  SlogP: 3.2517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938725  Sterimol/B1: 2.79051  Sterimol/B2: 3.561  Sterimol/B3: 3.85374
  Sterimol/B4: 4.04045  Sterimol/L: 13.5 
 
 Surface and Volume Properties
  Accessible surface: 404.068  Positive charged surface: 261.294  Negative charged surface: 142.774  Volume: 201.375
  Hydrophobic surface: 330.509  Hydrophilic surface: 73.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.