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


PUBCHEM-ZINC05276973

 MMsINC code: MMs03230664
Type: Neutral
Formula: C9H10O3
SMILES:   Oc1c(cc(cc1C)C)C(O)=O
InChI:   InChI=1/C9H10O3/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4,10H,1-2H3,(H,11,12)

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)=37.7043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.62672  SlogP: 1.70724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411333  Sterimol/B1: 2.09483  Sterimol/B2: 2.36917  Sterimol/B3: 2.50034
  Sterimol/B4: 7.22824  Sterimol/L: 10.2802 
 
 Surface and Volume Properties
  Accessible surface: 354.485  Positive charged surface: 220.583  Negative charged surface: 133.902  Volume: 159.125
  Hydrophobic surface: 230.384  Hydrophilic surface: 124.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03230665
PUBCHEM-ZINC05276973