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MDPI-ZINC04268165

 MMsINC code: MMs02186407
Type: Neutral
Formula: C23H36O5
SMILES:   O1C2C34C(C5(C(CC3OC1(C)C)C(CCC5O)(C)C)C)C(O)CC2C(C)C4=O
InChI:   InChI=1/C23H36O5/c1-11-12-9-13(24)17-22(6)14(20(2,3)8-7-15(22)25)10-16-23(17,18(11)26)19(12)28-21(4,5)27-16/h11-17,19,24-25H,7-10H2,1-6H3/t11-,12-,13+,14+,15-,16-,17-,19-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.536 g/mol  logS: -3.83123  SlogP: 2.9158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33157  Sterimol/B1: 2.62479  Sterimol/B2: 2.79879  Sterimol/B3: 6.21251
  Sterimol/B4: 7.73403  Sterimol/L: 13.0197 
 
 Surface and Volume Properties
  Accessible surface: 560.445  Positive charged surface: 404.688  Negative charged surface: 155.757  Volume: 377.375
  Hydrophobic surface: 382.508  Hydrophilic surface: 177.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.