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MDPI-ZINC03852050

 MMsINC code: MMs02183667
Type: Neutral
Formula: C15H26O2
SMILES:   OC(CC1CC=C(C)C1(C)C)C(C(=O)C)(C)C
InChI:   InChI=1/C15H26O2/c1-10-7-8-12(14(10,3)4)9-13(17)15(5,6)11(2)16/h7,12-13,17H,8-9H2,1-6H3/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.371 g/mol  logS: -2.69651  SlogP: 3.345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155727  Sterimol/B1: 2.27548  Sterimol/B2: 3.72208  Sterimol/B3: 4.48015
  Sterimol/B4: 5.10076  Sterimol/L: 13.6994 
 
 Surface and Volume Properties
  Accessible surface: 469.286  Positive charged surface: 308.348  Negative charged surface: 160.938  Volume: 264
  Hydrophobic surface: 342.784  Hydrophilic surface: 126.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.