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MDPI-ZINC03845760

 MMsINC code: MMs02179101
Type: Neutral
Formula: C22H30O2
SMILES:   O(C(=O)\C(=C/C=C/c1ccccc1)\C)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C22H30O2/c1-16(2)20-14-13-17(3)15-21(20)24-22(23)18(4)9-8-12-19-10-6-5-7-11-19/h5-12,16-17,20-21H,13-15H2,1-4H3/b12-8+,18-9+/t17-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.48 g/mol  logS: -6.64067  SlogP: 5.6501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582428  Sterimol/B1: 2.25338  Sterimol/B2: 3.09403  Sterimol/B3: 4.20475
  Sterimol/B4: 9.04321  Sterimol/L: 18.8394 
 
 Surface and Volume Properties
  Accessible surface: 646.053  Positive charged surface: 400.664  Negative charged surface: 245.389  Volume: 359.375
  Hydrophobic surface: 562.807  Hydrophilic surface: 83.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.