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AURORAFEINCHEMIE-ZINC04043154

 MMsINC code: MMs00464173
Type: Neutral
Formula: C21H22O7
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(O)C1Oc1ccc(cc1)C(=O)C
InChI:   InChI=1/C21H22O7/c1-12(22)13-7-9-15(10-8-13)26-21-18(24)17(23)19-16(27-21)11-25-20(28-19)14-5-3-2-4-6-14/h2-10,16-21,23-24H,11H2,1H3/t16-,17-,18-,19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.4 g/mol  logS: -3.59741  SlogP: 1.9244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112864  Sterimol/B1: 3.03271  Sterimol/B2: 3.33988  Sterimol/B3: 5.18931
  Sterimol/B4: 7.77329  Sterimol/L: 16.4411 
 
 Surface and Volume Properties
  Accessible surface: 621.23  Positive charged surface: 384.078  Negative charged surface: 237.152  Volume: 350
  Hydrophobic surface: 465.615  Hydrophilic surface: 155.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.