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NCID-ZINC01612421

 MMsINC code: MMs02262804
Type: Neutral
Formula: C22H26O7
SMILES:   O1c2c(cc3OCOc3c2)C(C(C)C1(OC)C)c1c(OC)cc(OC)cc1OC
InChI:   InChI=1/C22H26O7/c1-12-20(21-18(24-4)7-13(23-3)8-19(21)25-5)14-9-16-17(28-11-27-16)10-15(14)29-22(12,2)26-6/h7-10,12,20H,11H2,1-6H3/t12-,20+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.443 g/mol  logS: -4.29718  SlogP: 3.9641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314839  Sterimol/B1: 2.39157  Sterimol/B2: 4.10812  Sterimol/B3: 6.95046
  Sterimol/B4: 8.43693  Sterimol/L: 14.5731 
 
 Surface and Volume Properties
  Accessible surface: 626.311  Positive charged surface: 507.488  Negative charged surface: 118.823  Volume: 374
  Hydrophobic surface: 520.36  Hydrophilic surface: 105.951
 
 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.