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MDPI-ZINC03845695

 MMsINC code: MMs02179036
Type: Neutral
Formula: C17H28O
SMILES:   OC(CCC(CCCC(C)C)C)c1ccccc1
InChI:   InChI=1/C17H28O/c1-14(2)8-7-9-15(3)12-13-17(18)16-10-5-4-6-11-16/h4-6,10-11,14-15,17-18H,7-9,12-13H2,1-3H3/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.41 g/mol  logS: -5.80664  SlogP: 5.0581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544842  Sterimol/B1: 3.17731  Sterimol/B2: 3.56264  Sterimol/B3: 3.64897
  Sterimol/B4: 4.34379  Sterimol/L: 18.3109 
 
 Surface and Volume Properties
  Accessible surface: 550.382  Positive charged surface: 380.734  Negative charged surface: 169.648  Volume: 291.875
  Hydrophobic surface: 454.827  Hydrophilic surface: 95.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.