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NCID-ZINC04886999

 MMsINC code: MMs02412399
Type: Neutral
Formula: C21H25NO10
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)c2ccccc2)C1OC(=O)C
InChI:   InChI=1/C21H25NO10/c1-11(23)28-10-16-18(29-12(2)24)19(30-13(3)25)17(21(32-16)31-14(4)26)22-20(27)15-8-6-5-7-9-15/h5-9,16-19,21H,10H2,1-4H3,(H,22,27)/t16-,17-,18+,19+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.428 g/mol  logS: -3.36534  SlogP: 0.4995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218143  Sterimol/B1: 2.51123  Sterimol/B2: 4.20124  Sterimol/B3: 7.94908
  Sterimol/B4: 8.55179  Sterimol/L: 18.3145 
 
 Surface and Volume Properties
  Accessible surface: 736.133  Positive charged surface: 418.287  Negative charged surface: 317.846  Volume: 402.625
  Hydrophobic surface: 569.895  Hydrophilic surface: 166.238
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.