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NCID-ZINC05395630

 MMsINC code: MMs02458951
Type: Neutral
Formula: C26H27NO9
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(OC)=Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)c
cc3)c2O
InChI:   InChI=1/C26H27NO9/c1-10-22(28)14(27)9-17(35-10)36-16-8-11(33-2)7-13-19(16)26(32)21-20(24(13)30)23(29)12-5-4-6-15(34-3)18(12)25(21)31/h4-7,10,14,16-17,22,28,30,32H,8-9,27H2,1-3H3/t10-,14-,16-,17+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.5 g/mol  logS: -4.11424  SlogP: 2.2491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613525  Sterimol/B1: 2.67703  Sterimol/B2: 3.00909  Sterimol/B3: 5.41262
  Sterimol/B4: 11.5174  Sterimol/L: 17.9812 
 
 Surface and Volume Properties
  Accessible surface: 740.173  Positive charged surface: 544.627  Negative charged surface: 195.546  Volume: 440.625
  Hydrophobic surface: 503.383  Hydrophilic surface: 236.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 10  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: 0
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Ions/Tautomers related molecules


MMs02458952
NCID-ZINC05395630