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NCID-ZINC01633428

 MMsINC code: MMs02277677
Type: Neutral
Formula: C21H14O6
SMILES:   O1c2c(-c3c(cc4c(occ4)c3OC)C1=O)cc(OC)c1c2cccc1O
InChI:   InChI=1/C21H14O6/c1-24-15-9-12-16-13(8-10-6-7-26-18(10)20(16)25-2)21(23)27-19(12)11-4-3-5-14(22)17(11)15/h3-9,22H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.337 g/mol  logS: -7.75358  SlogP: 4.5084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372289  Sterimol/B1: 2.37848  Sterimol/B2: 2.40516  Sterimol/B3: 3.99964
  Sterimol/B4: 9.11668  Sterimol/L: 15.8874 
 
 Surface and Volume Properties
  Accessible surface: 552.841  Positive charged surface: 331.996  Negative charged surface: 195.032  Volume: 318.25
  Hydrophobic surface: 443.092  Hydrophilic surface: 109.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.