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NCID-ZINC05409600

 MMsINC code: MMs02459691
Type: Neutral
Formula: C28H31NO6
SMILES:   O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C(NC(=O)C)C1OC
InChI:   InChI=1/C28H31NO6/c1-19(30)29-24-26(32)25(31)23(35-27(24)33-2)18-34-28(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-27,31-32H,18H2,1-2H3,(H,29,30)/t23-,24-,25+,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.557 g/mol  logS: -5.12658  SlogP: 2.9044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202612  Sterimol/B1: 4.51566  Sterimol/B2: 5.58322  Sterimol/B3: 6.29661
  Sterimol/B4: 6.74964  Sterimol/L: 17.1576 
 
 Surface and Volume Properties
  Accessible surface: 746.911  Positive charged surface: 488.654  Negative charged surface: 258.257  Volume: 461.5
  Hydrophobic surface: 635.455  Hydrophilic surface: 111.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.