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NCID-ZINC05618846

 MMsINC code: MMs02481152
Type: Neutral
Formula: C23H24O9
SMILES:   O1C2C(CC1=O)C(O)c1c(cc3OCOc3c1OC)C2c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C23H24O9/c1-26-13-5-10(6-14(27-2)21(13)28-3)17-11-7-15-22(31-9-30-15)23(29-4)18(11)19(25)12-8-16(24)32-20(12)17/h5-7,12,17,19-20,25H,8-9H2,1-4H3/t12-,17-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.436 g/mol  logS: -3.65411  SlogP: 2.6558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329627  Sterimol/B1: 2.46955  Sterimol/B2: 3.55946  Sterimol/B3: 7.54554
  Sterimol/B4: 8.22872  Sterimol/L: 14.2165 
 
 Surface and Volume Properties
  Accessible surface: 648.909  Positive charged surface: 518.634  Negative charged surface: 130.275  Volume: 390.375
  Hydrophobic surface: 474.461  Hydrophilic surface: 174.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.