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NCID-ZINC05341178

 MMsINC code: MMs02453520
Type: Neutral
Formula: C23H23NO8
SMILES:   O1C2C(OCOC2)C(OC(=O)c2ccccc2)C(NC(=O)C)C1OC(=O)c1ccccc1
InChI:   InChI=1/C23H23NO8/c1-14(25)24-18-20(31-21(26)15-8-4-2-5-9-15)19-17(12-28-13-29-19)30-23(18)32-22(27)16-10-6-3-7-11-16/h2-11,17-20,23H,12-13H2,1H3,(H,24,25)/t17-,18-,19+,20+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.436 g/mol  logS: -4.43444  SlogP: 1.6715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.455298  Sterimol/B1: 2.45085  Sterimol/B2: 4.40069  Sterimol/B3: 8.00592
  Sterimol/B4: 9.40019  Sterimol/L: 14.4093 
 
 Surface and Volume Properties
  Accessible surface: 655.139  Positive charged surface: 395.015  Negative charged surface: 260.124  Volume: 396.5
  Hydrophobic surface: 515.644  Hydrophilic surface: 139.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.