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NCID-ZINC05836444

 MMsINC code: MMs02504702
Type: Neutral
Formula: C22H23NO11
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1c2c(cccc2)C(=
O)C1=O
InChI:   InChI=1/C22H23NO11/c1-10(24)30-9-16-18(31-11(2)25)19(32-12(3)26)20(33-13(4)27)22(34-16)23-15-8-6-5-7-14(15)17(28)21(23)29/h5-8,16,18-20,22H,9H2,1-4H3/t16-,18-,19-,20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.422 g/mol  logS: -3.76906  SlogP: 0.299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381902  Sterimol/B1: 3.29931  Sterimol/B2: 4.08076  Sterimol/B3: 7.36407
  Sterimol/B4: 8.08615  Sterimol/L: 15.4458 
 
 Surface and Volume Properties
  Accessible surface: 651.504  Positive charged surface: 371.133  Negative charged surface: 280.371  Volume: 405.375
  Hydrophobic surface: 466.295  Hydrophilic surface: 185.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.