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NCID-ZINC05461502

 MMsINC code: MMs02463964
Type: Neutral
Formula: C29H32N2O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)C(C)C
InChI:   InChI=1/C29H32N2O5/c1-21(2)26(28(33)35-19-23-14-8-4-9-15-23)31-27(32)25(18-22-12-6-3-7-13-22)30-29(34)36-20-24-16-10-5-11-17-24/h3-17,21,25-26H,18-20H2,1-2H3,(H,30,34)(H,31,32)/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.584 g/mol  logS: -6.51659  SlogP: 4.94107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590216  Sterimol/B1: 2.54752  Sterimol/B2: 5.40774  Sterimol/B3: 6.60234
  Sterimol/B4: 7.31811  Sterimol/L: 23.0962 
 
 Surface and Volume Properties
  Accessible surface: 823.38  Positive charged surface: 501.846  Negative charged surface: 321.534  Volume: 484.25
  Hydrophobic surface: 686.014  Hydrophilic surface: 137.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.