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MDPI-ZINC03843714

 MMsINC code: MMs02177088
Type: Neutral
Formula: C26H36O2
SMILES:   O(Cc1ccccc1)C1CC2CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C26H36O2/c1-25-14-12-20(28-17-18-6-4-3-5-7-18)16-19(25)8-9-21-22-10-11-24(27)26(22,2)15-13-23(21)25/h3-7,19-23H,8-17H2,1-2H3/t19-,20-,21-,22+,23-,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.572 g/mol  logS: -6.65969  SlogP: 6.45  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140708  Sterimol/B1: 2.1288  Sterimol/B2: 3.7921  Sterimol/B3: 3.94815
  Sterimol/B4: 8.93998  Sterimol/L: 15.531 
 
 Surface and Volume Properties
  Accessible surface: 631.644  Positive charged surface: 433.033  Negative charged surface: 198.611  Volume: 398.875
  Hydrophobic surface: 555.108  Hydrophilic surface: 76.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.