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NCID-ZINC05639591

 MMsINC code: MMs02481387
Type: Neutral
Formula: C28H31NO11
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(C(=O)C)C(OC)c2c1c(O)c1c(C(=O)c3c(C
1=O)c(OC)ccc3)c2O
InChI:   InChI=1/C28H31NO11/c1-10-22(31)13(29)8-16(39-10)40-15-9-28(36,11(2)30)27(38-4)21-18(15)25(34)20-19(26(21)35)23(32)12-6-5-7-14(37-3)17(12)24(20)33/h5-7,10,13,15-16,22,27,31,34-36H,8-9,29H2,1-4H3/t10-,13+,15+,16-,22-,27+,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.552 g/mol  logS: -4.12067  SlogP: 1.3649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705564  Sterimol/B1: 2.23209  Sterimol/B2: 4.75369  Sterimol/B3: 5.66024
  Sterimol/B4: 9.25421  Sterimol/L: 17.1837 
 
 Surface and Volume Properties
  Accessible surface: 777.005  Positive charged surface: 564.623  Negative charged surface: 212.382  Volume: 484.125
  Hydrophobic surface: 508.66  Hydrophilic surface: 268.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02481388
NCID-ZINC05639591