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


ENAMINE-ZINC02580667

 MMsINC code: MMs01252076
Type: Neutral
Formula: C11H14O2
SMILES:   OC(=O)CCc1ccc(cc1)CC
InChI:   InChI=1/C11H14O2/c1-2-9-3-5-10(6-4-9)7-8-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)

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)=16.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -2.28681  SlogP: 2.26614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603837  Sterimol/B1: 2.38839  Sterimol/B2: 3.33169  Sterimol/B3: 3.61612
  Sterimol/B4: 3.61997  Sterimol/L: 14.4948 
 
 Surface and Volume Properties
  Accessible surface: 407.798  Positive charged surface: 252.958  Negative charged surface: 154.84  Volume: 188.375
  Hydrophobic surface: 286.578  Hydrophilic surface: 121.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01252077
ENAMINE-ZINC02580667