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IFLAB-ZINC04303769

 MMsINC code: MMs02037280
Type: Neutral
Formula: C22H24O7
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2C(Oc1c2c(ccc1)cccc2)=O)(C)C
InChI:   InChI=1/C22H24O7/c1-21(2)26-15-16(27-21)18-20(29-22(3,4)28-18)25-17(15)19(23)24-14-11-7-9-12-8-5-6-10-13(12)14/h5-11,15-18,20H,1-4H3/t15-,16+,17+,18+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.427 g/mol  logS: -6.07013  SlogP: 3.1417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997711  Sterimol/B1: 3.42511  Sterimol/B2: 4.25361  Sterimol/B3: 5.34795
  Sterimol/B4: 6.17759  Sterimol/L: 16.9568 
 
 Surface and Volume Properties
  Accessible surface: 606.035  Positive charged surface: 376.831  Negative charged surface: 223.074  Volume: 357.875
  Hydrophobic surface: 470.383  Hydrophilic surface: 135.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.