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NCID-ZINC01575137

 MMsINC code: MMs02234059
Type: Neutral
Formula: C22H28O7
SMILES:   O1c2cc(ccc2OC1)CC(C(Cc1cc(OC)c(OC)c(OC)c1)CO)CO
InChI:   InChI=1/C22H28O7/c1-25-20-9-15(10-21(26-2)22(20)27-3)7-17(12-24)16(11-23)6-14-4-5-18-19(8-14)29-13-28-18/h4-5,8-10,16-17,23-24H,6-7,11-13H2,1-3H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.459 g/mol  logS: -3.1031  SlogP: 2.44324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731709  Sterimol/B1: 2.30364  Sterimol/B2: 4.16544  Sterimol/B3: 4.34475
  Sterimol/B4: 9.4357  Sterimol/L: 19.5405 
 
 Surface and Volume Properties
  Accessible surface: 681.596  Positive charged surface: 535.755  Negative charged surface: 145.842  Volume: 387.125
  Hydrophobic surface: 515.707  Hydrophilic surface: 165.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.