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NCID-ZINC01736501

 MMsINC code: MMs02357960
Type: Neutral
Formula: C20H16O6
SMILES:   O1C2(C3C(C4OC3CC4)C1=O)c1c(Oc3c2ccc(O)c3)cc(O)cc1
InChI:   InChI=1/C20H16O6/c21-9-1-3-11-15(7-9)25-16-8-10(22)2-4-12(16)20(11)18-14-6-5-13(24-14)17(18)19(23)26-20/h1-4,7-8,13-14,17-18,21-22H,5-6H2/t13-,14+,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.342 g/mol  logS: -4.18507  SlogP: 3.109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17044  Sterimol/B1: 3.47652  Sterimol/B2: 4.04461  Sterimol/B3: 4.84256
  Sterimol/B4: 7.8225  Sterimol/L: 13.3991 
 
 Surface and Volume Properties
  Accessible surface: 521.084  Positive charged surface: 314.573  Negative charged surface: 206.51  Volume: 300.25
  Hydrophobic surface: 356.88  Hydrophilic surface: 164.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.