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MDPI-ZINC04266229

 MMsINC code: MMs02185563
Type: Neutral
Formula: C22H28O3
SMILES:   O=C1/C(/C2CCC1(C)C2(C)C)=C/C(Cc1ccccc1)C(OCC)=O
InChI:   InChI=1/C22H28O3/c1-5-25-20(24)16(13-15-9-7-6-8-10-15)14-17-18-11-12-22(4,19(17)23)21(18,2)3/h6-10,14,16,18H,5,11-13H2,1-4H3/b17-14+/t16-,18+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.463 g/mol  logS: -4.72014  SlogP: 4.35997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.220052  Sterimol/B1: 3.36631  Sterimol/B2: 4.59123  Sterimol/B3: 5.33958
  Sterimol/B4: 6.61059  Sterimol/L: 13.6397 
 
 Surface and Volume Properties
  Accessible surface: 584.677  Positive charged surface: 387.428  Negative charged surface: 197.249  Volume: 355
  Hydrophobic surface: 455.103  Hydrophilic surface: 129.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.