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


APOLLO-ZINC01681621

 MMsINC code: MMs00049767
Type: Neutral
Formula: C10H10O4
SMILES:   O(CC(O)=O)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C10H10O4/c1-7(11)8-3-2-4-9(5-8)14-6-10(12)13/h2-5H,6H2,1H3,(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)=44.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.186 g/mol  logS: -1.74337  SlogP: 1.3526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124228  Sterimol/B1: 2.3747  Sterimol/B2: 2.37574  Sterimol/B3: 3.61975
  Sterimol/B4: 4.87745  Sterimol/L: 14.1462 
 
 Surface and Volume Properties
  Accessible surface: 396.662  Positive charged surface: 222.251  Negative charged surface: 174.411  Volume: 178.75
  Hydrophobic surface: 244.417  Hydrophilic surface: 152.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00049768
APOLLO-ZINC01681621