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NCID-ZINC05395920

 MMsINC code: MMs02459273
Type: Neutral
Formula: C23H22O8
SMILES:   O(C(C)C)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)c2c(CC(O)(CC2O)C(=O)C)c
1O
InChI:   InChI=1/C23H22O8/c1-9(2)31-14-6-4-5-11-16(14)22(29)18-17(19(11)26)20(27)12-7-23(30,10(3)24)8-13(25)15(12)21(18)28/h4-6,9,13,25,27-28,30H,7-8H2,1-3H3/t13-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.421 g/mol  logS: -4.15873  SlogP: 2.05557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330952  Sterimol/B1: 2.18874  Sterimol/B2: 2.62585  Sterimol/B3: 4.02725
  Sterimol/B4: 8.0376  Sterimol/L: 18.5609 
 
 Surface and Volume Properties
  Accessible surface: 645.239  Positive charged surface: 416.949  Negative charged surface: 228.291  Volume: 374.5
  Hydrophobic surface: 385.402  Hydrophilic surface: 259.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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.