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MDPI-ZINC04268167

 MMsINC code: MMs02186409
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.875 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: 0.256493  Sterimol/B1: 2.50675  Sterimol/B2: 3.7099  Sterimol/B3: 6.38386
  Sterimol/B4: 6.82355  Sterimol/L: 12.9557 
 
 Surface and Volume Properties
  Accessible surface: 562.768  Positive charged surface: 416.389  Negative charged surface: 146.38  Volume: 381.125
  Hydrophobic surface: 398.417  Hydrophilic surface: 164.351
 
 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.