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


IBS-ZINC00489618

 MMsINC code: MMs01737940
Type: Neutral
Formula: C11H14O3
SMILES:   O(C(CC)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C11H14O3/c1-3-8(2)14-10-6-4-9(5-7-10)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)/t8-/m1/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)=41.5709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -2.26085  SlogP: 2.5621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964226  Sterimol/B1: 2.44663  Sterimol/B2: 2.46626  Sterimol/B3: 4.51845
  Sterimol/B4: 5.21201  Sterimol/L: 12.96 
 
 Surface and Volume Properties
  Accessible surface: 414.05  Positive charged surface: 261.945  Negative charged surface: 152.105  Volume: 194.625
  Hydrophobic surface: 270.62  Hydrophilic surface: 143.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01737941
IBS-ZINC00489618