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APOLLO-ZINC04285713

 MMsINC code: MMs00058340
Type: Neutral
Formula: C28H26ClNO8
SMILES:   ClCC(OC(=O)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(O)=O)CNCc1ccc
cc1
InChI:   InChI=1/C28H26ClNO8/c29-16-22(18-30-17-19-10-4-1-5-11-19)36-28(35)24(38-27(34)21-14-8-3-9-15-21)23(25(31)32)37-26(33)20-12-6-2-7-13-20/h1-15,22-24,30H,16-18H2,(H,31,32)/t22-,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.968 g/mol  logS: -6.64681  SlogP: 3.729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.228805  Sterimol/B1: 2.63429  Sterimol/B2: 3.07353  Sterimol/B3: 9.39779
  Sterimol/B4: 10.5796  Sterimol/L: 16.9748 
 
 Surface and Volume Properties
  Accessible surface: 814.093  Positive charged surface: 429.429  Negative charged surface: 384.664  Volume: 489.75
  Hydrophobic surface: 625.78  Hydrophilic surface: 188.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.