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


MAYBRIDGE-ZINC00163772

 MMsINC code: MMs02144640
Type: Neutral
Formula: C10H10O3
SMILES:   O1c2c(CCC1C(O)=O)cccc2
InChI:   InChI=1/C10H10O3/c11-10(12)9-6-5-7-3-1-2-4-8(7)13-9/h1-4,9H,5-6H2,(H,11,12)/t9-/m0/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)=31.4107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.187 g/mol  logS: -1.81674  SlogP: 1.46477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044829  Sterimol/B1: 2.89146  Sterimol/B2: 2.98153  Sterimol/B3: 3.81983
  Sterimol/B4: 4.33513  Sterimol/L: 12.0682 
 
 Surface and Volume Properties
  Accessible surface: 366.095  Positive charged surface: 220.058  Negative charged surface: 146.036  Volume: 168
  Hydrophobic surface: 262.378  Hydrophilic surface: 103.717
 
 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


MMs02144641
MAYBRIDGE-ZINC00163772