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NCID-ZINC05104187

 MMsINC code: MMs02440532
Type: Neutral
Formula: C29H33NO5
SMILES:   O1C(CNC(=O)C)C(OCc2ccccc2)C(OCc2ccccc2)C1COCc1ccccc1
InChI:   InChI=1/C29H33NO5/c1-22(31)30-17-26-28(33-19-24-13-7-3-8-14-24)29(34-20-25-15-9-4-10-16-25)27(35-26)21-32-18-23-11-5-2-6-12-23/h2-16,26-29H,17-21H2,1H3,(H,30,31)/t26-,27-,28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.585 g/mol  logS: -5.79357  SlogP: 5.0767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108355  Sterimol/B1: 2.46395  Sterimol/B2: 2.55916  Sterimol/B3: 5.75137
  Sterimol/B4: 13.5168  Sterimol/L: 20.3992 
 
 Surface and Volume Properties
  Accessible surface: 861.6  Positive charged surface: 529.365  Negative charged surface: 332.235  Volume: 482
  Hydrophobic surface: 777.959  Hydrophilic surface: 83.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.