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NCID-ZINC05731914

 MMsINC code: MMs02491198
Type: Neutral
Formula: C23H26O8
SMILES:   O1c2c(OC1)cc1CC(CO)C(C(OC)=O)C(c1c2)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C23H26O8/c1-26-18-7-13(8-19(27-2)22(18)28-3)20-15-9-17-16(30-11-31-17)6-12(15)5-14(10-24)21(20)23(25)29-4/h6-9,14,20-21,24H,5,10-11H2,1-4H3/t14-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.453 g/mol  logS: -3.39092  SlogP: 2.52677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329048  Sterimol/B1: 2.20593  Sterimol/B2: 6.1629  Sterimol/B3: 7.15287
  Sterimol/B4: 8.84319  Sterimol/L: 14.1735 
 
 Surface and Volume Properties
  Accessible surface: 686.954  Positive charged surface: 574.87  Negative charged surface: 112.084  Volume: 393.625
  Hydrophobic surface: 544.974  Hydrophilic surface: 141.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.