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CHEMDIV-ZINC04046826

 MMsINC code: MMs00924175
Type: Neutral
Formula: C21H20O7
SMILES:   O1c2c(ccc(OC(C(O)=O)C)c2)C(=O)C(c2cc(OC)c(OC)cc2)=C1C
InChI:   InChI=1/C21H20O7/c1-11-19(13-5-8-16(25-3)18(9-13)26-4)20(22)15-7-6-14(10-17(15)28-11)27-12(2)21(23)24/h5-10,12H,1-4H3,(H,23,24)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.384 g/mol  logS: -5.03963  SlogP: 3.562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0615467  Sterimol/B1: 2.11829  Sterimol/B2: 2.41263  Sterimol/B3: 5.02644
  Sterimol/B4: 7.22579  Sterimol/L: 19.9825 
 
 Surface and Volume Properties
  Accessible surface: 645.346  Positive charged surface: 429.532  Negative charged surface: 215.814  Volume: 351.125
  Hydrophobic surface: 476.313  Hydrophilic surface: 169.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00924176
CHEMDIV-ZINC04046826