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CHEMBRIDGE-ZINC00095313

 MMsINC code: MMs00587535
Type: Neutral
Formula: C21H18O4
SMILES:   O1c2c(cc3c(oc(C)c3C)c2C)C(=CC1=O)c1ccc(OC)cc1
InChI:   InChI=1/C21H18O4/c1-11-13(3)24-20-12(2)21-18(9-16(11)20)17(10-19(22)25-21)14-5-7-15(23-4)8-6-14/h5-10H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.371 g/mol  logS: -6.67853  SlogP: 4.53465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054869  Sterimol/B1: 2.22511  Sterimol/B2: 3.45427  Sterimol/B3: 3.52577
  Sterimol/B4: 10.2801  Sterimol/L: 15.2754 
 
 Surface and Volume Properties
  Accessible surface: 587.602  Positive charged surface: 369.566  Negative charged surface: 212.23  Volume: 321
  Hydrophobic surface: 511.935  Hydrophilic surface: 75.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.