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CHEMBRIDGE-ZINC00457672

 MMsINC code: MMs00621632
Type: Neutral
Formula: C20H20O4
SMILES:   O1c2c(ccc(OCc3cc(OC)ccc3)c2C)C(=CC1=O)CC
InChI:   InChI=1/C20H20O4/c1-4-15-11-19(21)24-20-13(2)18(9-8-17(15)20)23-12-14-6-5-7-16(10-14)22-3/h5-11H,4,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.376 g/mol  logS: -5.64575  SlogP: 4.56142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604492  Sterimol/B1: 2.43515  Sterimol/B2: 3.08727  Sterimol/B3: 5.21578
  Sterimol/B4: 7.18265  Sterimol/L: 17.21 
 
 Surface and Volume Properties
  Accessible surface: 598.96  Positive charged surface: 390.728  Negative charged surface: 208.232  Volume: 318.875
  Hydrophobic surface: 499.608  Hydrophilic surface: 99.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.