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MDPI-ZINC03846831

 MMsINC code: MMs02180308
Type: Neutral
Formula: C24H38O3
SMILES:   O1CCCCC1OC1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C
InChI:   InChI=1/C24H38O3/c1-23-12-10-17(25)15-16(23)6-7-18-19-8-9-21(24(19,2)13-11-20(18)23)27-22-5-3-4-14-26-22/h16,18-22H,3-15H2,1-2H3/t16-,18-,19+,20-,21-,22+,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.565 g/mol  logS: -5.66931  SlogP: 5.51  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106585  Sterimol/B1: 2.55348  Sterimol/B2: 2.80767  Sterimol/B3: 5.41628
  Sterimol/B4: 6.47182  Sterimol/L: 17.3888 
 
 Surface and Volume Properties
  Accessible surface: 613.011  Positive charged surface: 470.82  Negative charged surface: 142.191  Volume: 385.125
  Hydrophobic surface: 540.7  Hydrophilic surface: 72.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.