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PUBCHEM-ZINC04227042

 MMsINC code: MMs03103918
Type: Neutral
Formula: C14H14O4
SMILES:   o1c(ccc1COc1cc(ccc1)CC)C(O)=O
InChI:   InChI=1/C14H14O4/c1-2-10-4-3-5-11(8-10)17-9-12-6-7-13(18-12)14(15)16/h3-8H,2,9H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.262 g/mol  logS: -4.06619  SlogP: 3.38557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751649  Sterimol/B1: 2.23469  Sterimol/B2: 3.39206  Sterimol/B3: 4.55364
  Sterimol/B4: 6.25492  Sterimol/L: 15.7108 
 
 Surface and Volume Properties
  Accessible surface: 500.478  Positive charged surface: 288.961  Negative charged surface: 211.517  Volume: 234.75
  Hydrophobic surface: 351.4  Hydrophilic surface: 149.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03103919
PUBCHEM-ZINC04227042