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PUBCHEM-ZINC05784864

 MMsINC code: MMs03385019
Type: Neutral
Formula: C8H8O3
SMILES:   O1c2c(OCC1)cccc2O
InChI:   InChI=1/C8H8O3/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-3,9H,4-5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.149 g/mol  logS: -1.27253  SlogP: 1.1634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523507  Sterimol/B1: 2.7916  Sterimol/B2: 2.91118  Sterimol/B3: 3.12105
  Sterimol/B4: 5.31638  Sterimol/L: 9.74378 
 
 Surface and Volume Properties
  Accessible surface: 324.971  Positive charged surface: 228.547  Negative charged surface: 96.4242  Volume: 139.375
  Hydrophobic surface: 255.917  Hydrophilic surface: 69.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
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Ions/Tautomers related molecules: no related molecules available.