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PUBCHEM-ZINC05847030

 MMsINC code: MMs03414280
Type: Neutral
Formula: C20H14O5
SMILES:   O1c2c(ccc(O)c2)C(c2c1cc(O)cc2)c1ccccc1C(O)=O
InChI:   InChI=1/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.327 g/mol  logS: -4.62472  SlogP: 4.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330401  Sterimol/B1: 2.53062  Sterimol/B2: 4.12255  Sterimol/B3: 6.9163
  Sterimol/B4: 7.83019  Sterimol/L: 12.6522 
 
 Surface and Volume Properties
  Accessible surface: 540.532  Positive charged surface: 300.489  Negative charged surface: 240.043  Volume: 299.5
  Hydrophobic surface: 362.231  Hydrophilic surface: 178.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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
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Ions/Tautomers related molecules


MMs03414281
PUBCHEM-ZINC05847030