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IBS-ZINC02121125

 MMsINC code: MMs01790234
Type: Neutral
Formula: C20H24O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(cc2OC(=O)C3=C(c12)CCCC3)C
InChI:   InChI=1/C20H24O8/c1-9-6-12-15(10-4-2-3-5-11(10)19(25)26-12)13(7-9)27-20-18(24)17(23)16(22)14(8-21)28-20/h6-7,14,16-18,20-24H,2-5,8H2,1H3/t14-,16-,17+,18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.404 g/mol  logS: -3.9331  SlogP: 0.42032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101029  Sterimol/B1: 2.25655  Sterimol/B2: 2.80111  Sterimol/B3: 4.9487
  Sterimol/B4: 9.5952  Sterimol/L: 14.7723 
 
 Surface and Volume Properties
  Accessible surface: 603.737  Positive charged surface: 425.553  Negative charged surface: 178.184  Volume: 347.875
  Hydrophobic surface: 386.363  Hydrophilic surface: 217.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.