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


CHEMBLOCK-ZINC04343231

 MMsINC code: MMs00547898
Type: Neutral
Formula: C10H12O3
SMILES:   o1cccc1C(O)C#CC(O)(C)C
InChI:   InChI=1/C10H12O3/c1-10(2,12)6-5-8(11)9-4-3-7-13-9/h3-4,7-8,11-12H,1-2H3/t8-/m1/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)=22.2666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -2.28759  SlogP: 1.18281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124709  Sterimol/B1: 3.37027  Sterimol/B2: 3.62021  Sterimol/B3: 3.6623
  Sterimol/B4: 4.47395  Sterimol/L: 12.0986 
 
 Surface and Volume Properties
  Accessible surface: 416.413  Positive charged surface: 235.098  Negative charged surface: 181.316  Volume: 182.375
  Hydrophobic surface: 261.634  Hydrophilic surface: 154.779
 
 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.