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NCID-ZINC01613535

 MMsINC code: MMs02263644
Type: Neutral
Formula: C20H18O8
SMILES:   O1C(C2C(C(OC2=O)c2cc(OC)c(O)cc2)C1=O)c1cc(OC)c(O)cc1
InChI:   InChI=1/C20H18O8/c1-25-13-7-9(3-5-11(13)21)17-15-16(20(24)27-17)18(28-19(15)23)10-4-6-12(22)14(8-10)26-2/h3-8,15-18,21-22H,1-2H3/t15-,16-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.356 g/mol  logS: -3.13018  SlogP: 2.4344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515041  Sterimol/B1: 2.74514  Sterimol/B2: 3.52689  Sterimol/B3: 4.27404
  Sterimol/B4: 6.01792  Sterimol/L: 17.8404 
 
 Surface and Volume Properties
  Accessible surface: 597.37  Positive charged surface: 412.7  Negative charged surface: 184.67  Volume: 331.375
  Hydrophobic surface: 393.456  Hydrophilic surface: 203.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.