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NCID-ZINC05941925

 MMsINC code: MMs02512696
Type: Neutral
Formula: C21H20O8
SMILES:   O1c2c(cc3OCOc3c2)C(C2C1(OC)COC2=O)c1ccc(OC)cc1OC
InChI:   InChI=1/C21H20O8/c1-23-11-4-5-12(14(6-11)24-2)18-13-7-16-17(28-10-27-16)8-15(13)29-21(25-3)9-26-20(22)19(18)21/h4-8,18-19H,9-10H2,1-3H3/t18-,19+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.383 g/mol  logS: -3.82954  SlogP: 2.4725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172364  Sterimol/B1: 3.0796  Sterimol/B2: 4.9193  Sterimol/B3: 4.993
  Sterimol/B4: 7.9331  Sterimol/L: 14.967 
 
 Surface and Volume Properties
  Accessible surface: 587.379  Positive charged surface: 455.176  Negative charged surface: 132.203  Volume: 346.625
  Hydrophobic surface: 472.965  Hydrophilic surface: 114.414
 
 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.