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CHEMDIV-ZINC04029822

 MMsINC code: MMs00923064
Type: Neutral
Formula: C22H18O6
SMILES:   O1c2c(cc3c(occ3-c3cc(OC)ccc3)c2)C(C)=C(CCC(O)=O)C1=O
InChI:   InChI=1/C22H18O6/c1-12-15(6-7-21(23)24)22(25)28-20-10-19-17(9-16(12)20)18(11-27-19)13-4-3-5-14(8-13)26-2/h3-5,8-11H,6-7H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.38 g/mol  logS: -6.79276  SlogP: 4.6657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370587  Sterimol/B1: 2.53397  Sterimol/B2: 2.9583  Sterimol/B3: 3.89964
  Sterimol/B4: 7.34202  Sterimol/L: 18.8178 
 
 Surface and Volume Properties
  Accessible surface: 625.361  Positive charged surface: 361.106  Negative charged surface: 259.26  Volume: 345.125
  Hydrophobic surface: 450.13  Hydrophilic surface: 175.231
 
 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


MMs00923065
CHEMDIV-ZINC04029822