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IBS-ZINC02092835

 MMsINC code: MMs01782741
Type: Neutral
Formula: C21H20O5
SMILES:   O1c2c(ccc(OCc3ccc(cc3)C)c2C)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C21H20O5/c1-12-4-6-15(7-5-12)11-25-18-9-8-16-13(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)=92.8866 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: 0.0396332  Sterimol/B1: 3.56154  Sterimol/B2: 3.73501  Sterimol/B3: 4.13496
  Sterimol/B4: 4.70803  Sterimol/L: 19.9863 
 
 Surface and Volume Properties
  Accessible surface: 619.544  Positive charged surface: 368.487  Negative charged surface: 251.057  Volume: 334.875
  Hydrophobic surface: 482.275  Hydrophilic surface: 137.269
 
 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


MMs01782742
IBS-ZINC02092835