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NCID-ZINC05574320

 MMsINC code: MMs02476994
Type: Neutral
Formula: C28H31NO6
SMILES:   O1C(C(O)C(=O)N)C(OCc2ccccc2)C(OCc2ccccc2)C1COCc1ccccc1
InChI:   InChI=1/C28H31NO6/c29-28(31)24(30)26-27(34-18-22-14-8-3-9-15-22)25(33-17-21-12-6-2-7-13-21)23(35-26)19-32-16-20-10-4-1-5-11-20/h1-15,23-27,30H,16-19H2,(H2,29,31)/t23-,24+,25-,26+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.557 g/mol  logS: -5.68966  SlogP: 3.7868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146206  Sterimol/B1: 3.42615  Sterimol/B2: 3.9482  Sterimol/B3: 5.89451
  Sterimol/B4: 12.2492  Sterimol/L: 18.606 
 
 Surface and Volume Properties
  Accessible surface: 837.944  Positive charged surface: 512.273  Negative charged surface: 325.672  Volume: 467.25
  Hydrophobic surface: 693.823  Hydrophilic surface: 144.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.