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NCID-ZINC01640584

 MMsINC code: MMs02282606
Type: Neutral
Formula: C20H16O8
SMILES:   O1c2c(cc3OCOc3c2)C(C2C1(OC)COC2=O)c1cc2OCOc2cc1
InChI:   InChI=1/C20H16O8/c1-22-20-7-23-19(21)18(20)17(10-2-3-12-14(4-10)25-8-24-12)11-5-15-16(27-9-26-15)6-13(11)28-20/h2-6,17-18H,7-9H2,1H3/t17-,18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.34 g/mol  logS: -3.68388  SlogP: 2.184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312839  Sterimol/B1: 2.1256  Sterimol/B2: 2.17258  Sterimol/B3: 6.8826
  Sterimol/B4: 8.79711  Sterimol/L: 13.7466 
 
 Surface and Volume Properties
  Accessible surface: 570.018  Positive charged surface: 393.844  Negative charged surface: 176.174  Volume: 322
  Hydrophobic surface: 389.559  Hydrophilic surface: 180.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.