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CHEMBRIDGE-ZINC01751754

 MMsINC code: MMs00695508
Type: Neutral
Formula: C27H29NO8S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(Oc1cc2OC=C(C(=O)c2cc1)c1cc2OCCOc2cc1
)=O)C
InChI:   InChI=1/C27H29NO8S/c1-27(2,3)36-26(31)28-20(9-12-37-4)25(30)35-17-6-7-18-22(14-17)34-15-19(24(18)29)16-5-8-21-23(13-16)33-11-10-32-21/h5-8,13-15,20H,9-12H2,1-4H3,(H,28,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.594 g/mol  logS: -7.27971  SlogP: 4.6258  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0287183  Sterimol/B1: 3.75055  Sterimol/B2: 3.87254  Sterimol/B3: 4.7378
  Sterimol/B4: 7.27568  Sterimol/L: 24.8572 
 
 Surface and Volume Properties
  Accessible surface: 843.477  Positive charged surface: 533.999  Negative charged surface: 309.478  Volume: 480.375
  Hydrophobic surface: 642.183  Hydrophilic surface: 201.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.