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IBS-ZINC02151660

 MMsINC code: MMs01796007
Type: Neutral
Formula: C21H20O5
SMILES:   O1c2c(ccc(OCc3cc(ccc3)C)c2C)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C21H20O5/c1-12-5-4-6-15(9-12)11-25-18-8-7-16-13(2)17(10-19(22)23)21(24)26-20(16)14(18)3/h4-9H,10-11H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.386 g/mol  logS: -5.44142  SlogP: 4.31604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566966  Sterimol/B1: 2.32575  Sterimol/B2: 4.38726  Sterimol/B3: 4.45446
  Sterimol/B4: 6.06708  Sterimol/L: 19.0461 
 
 Surface and Volume Properties
  Accessible surface: 618.877  Positive charged surface: 370.053  Negative charged surface: 248.824  Volume: 334.375
  Hydrophobic surface: 478.987  Hydrophilic surface: 139.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01796008
IBS-ZINC02151660