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MDPI-ZINC04268230

 MMsINC code: MMs02186440
Type: Neutral
Formula: C25H36O6
SMILES:   O1C2C34C5C6(C(CC3OC1(C)C)C(CCC6)(COC(=O)C)C)COC5CC2C(C)C4=O
InChI:   InChI=1/C25H36O6/c1-13-15-9-16-19-24(12-29-16)8-6-7-23(5,11-28-14(2)26)17(24)10-18-25(19,20(13)27)21(15)31-22(3,4)30-18/h13,15-19,21H,6-12H2,1-5H3/t13-,15+,16-,17-,18-,19+,21-,23+,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.557 g/mol  logS: -3.86377  SlogP: 3.5062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234048  Sterimol/B1: 3.22497  Sterimol/B2: 4.10941  Sterimol/B3: 4.80939
  Sterimol/B4: 8.26344  Sterimol/L: 14.8506 
 
 Surface and Volume Properties
  Accessible surface: 619.414  Positive charged surface: 421.927  Negative charged surface: 197.487  Volume: 405.625
  Hydrophobic surface: 455.336  Hydrophilic surface: 164.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.