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CHEMDIV-ZINC02091027

 MMsINC code: MMs00870588
Type: Neutral
Formula: C21H20O6
SMILES:   O1c2c(ccc(OCc3cc(OC)ccc3)c2C)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C21H20O6/c1-12-16-7-8-18(26-11-14-5-4-6-15(9-14)25-3)13(2)20(16)27-21(24)17(12)10-19(22)23/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)=102.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.385 g/mol  logS: -5.01788  SlogP: 4.01622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464719  Sterimol/B1: 2.15997  Sterimol/B2: 3.20133  Sterimol/B3: 4.92925
  Sterimol/B4: 6.55869  Sterimol/L: 20.0902 
 
 Surface and Volume Properties
  Accessible surface: 628.015  Positive charged surface: 402.395  Negative charged surface: 225.621  Volume: 343.5
  Hydrophobic surface: 477.284  Hydrophilic surface: 150.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00870589
CHEMDIV-ZINC02091027