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


NCID-ZINC01632754

 MMsINC code: MMs02277187
Type: Neutral
Formula: C11H14O2
SMILES:   o1cccc1\C=C\C(=O)CC(C)C
InChI:   InChI=1/C11H14O2/c1-9(2)8-10(12)5-6-11-4-3-7-13-11/h3-7,9H,8H2,1-2H3/b6-5+

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)=22.7137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -3.18675  SlogP: 2.908  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0327451  Sterimol/B1: 2.52186  Sterimol/B2: 2.66073  Sterimol/B3: 3.48812
  Sterimol/B4: 4.33293  Sterimol/L: 14.5064 
 
 Surface and Volume Properties
  Accessible surface: 415.174  Positive charged surface: 245.931  Negative charged surface: 169.244  Volume: 188.875
  Hydrophobic surface: 343.309  Hydrophilic surface: 71.865
 
 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.