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IBS-ZINC01792763

 MMsINC code: MMs01775175
Type: Neutral
Formula: C21H20O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1)C1=COc2c(C1=O)c(O)cc(O)c2
InChI:   InChI=1/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.381 g/mol  logS: -2.94781  SlogP: -0.1073  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0225619  Sterimol/B1: 2.71544  Sterimol/B2: 3.75386  Sterimol/B3: 4.31537
  Sterimol/B4: 5.75647  Sterimol/L: 19.8624 
 
 Surface and Volume Properties
  Accessible surface: 668.828  Positive charged surface: 431.39  Negative charged surface: 237.438  Volume: 367.25
  Hydrophobic surface: 370.995  Hydrophilic surface: 297.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.