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IBS-ZINC02149435

 MMsINC code: MMs01795623
Type: Neutral
Formula: C21H20O5
SMILES:   O1c2c(ccc(OCc3cc(cc(c3)C)C)c2)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C21H20O5/c1-12-6-13(2)8-15(7-12)11-25-16-4-5-17-14(3)18(10-20(22)23)21(24)26-19(17)9-16/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)=90.6599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.386 g/mol  logS: -5.75487  SlogP: 4.31604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583815  Sterimol/B1: 2.20821  Sterimol/B2: 3.96132  Sterimol/B3: 4.54209
  Sterimol/B4: 7.02074  Sterimol/L: 18.9565 
 
 Surface and Volume Properties
  Accessible surface: 621.795  Positive charged surface: 365.977  Negative charged surface: 255.818  Volume: 335.25
  Hydrophobic surface: 470.424  Hydrophilic surface: 151.371
 
 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


MMs01795624
IBS-ZINC02149435