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IBS-ZINC02137823

 MMsINC code: MMs01794226
Type: Tautomer
Formula: C21H20O7
SMILES:   O\1c2c(ccc(OC(=O)C)c2C)C(=O)/C/1=C/c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C21H20O7/c1-11-15(27-12(2)22)7-6-14-19(23)16(28-20(11)14)8-13-9-17(24-3)21(26-5)18(10-13)25-4/h6-10H,1-5H3/b16-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.384 g/mol  logS: -5.21362  SlogP: 3.56232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.053001  Sterimol/B1: 2.55418  Sterimol/B2: 3.64301  Sterimol/B3: 4.80825
  Sterimol/B4: 7.19094  Sterimol/L: 18.6089 
 
 Surface and Volume Properties
  Accessible surface: 649.499  Positive charged surface: 471.383  Negative charged surface: 178.116  Volume: 356.125
  Hydrophobic surface: 574.405  Hydrophilic surface: 75.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01794225
IBS-ZINC02137823