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CHEMBRIDGE-ZINC04307163

 MMsINC code: MMs00767817
Type: Neutral
Formula: C21H20O6
SMILES:   O1c2c(ccc(OCc3ccc(OC)cc3)c2C)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C21H20O6/c1-12-16-8-9-18(26-11-14-4-6-15(25-3)7-5-14)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)=103.251 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: 0.0385794  Sterimol/B1: 2.18062  Sterimol/B2: 2.8481  Sterimol/B3: 4.58591
  Sterimol/B4: 6.58093  Sterimol/L: 21.0207 
 
 Surface and Volume Properties
  Accessible surface: 631.09  Positive charged surface: 404.905  Negative charged surface: 226.185  Volume: 344.625
  Hydrophobic surface: 479.48  Hydrophilic surface: 151.61
 
 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


MMs00767818
CHEMBRIDGE-ZINC04307163