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MDPI-ZINC03850111

 MMsINC code: MMs02182590
Type: Neutral
Formula: C14H20O2
SMILES:   OC(=O)C(C(C)(C)C)c1cc(ccc1C)C
InChI:   InChI=1/C14H20O2/c1-9-6-7-10(2)11(8-9)12(13(15)16)14(3,4)5/h6-8,12H,1-5H3,(H,15,16)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.312 g/mol  logS: -4.11102  SlogP: 3.51774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278754  Sterimol/B1: 2.27611  Sterimol/B2: 4.05278  Sterimol/B3: 4.45394
  Sterimol/B4: 7.16266  Sterimol/L: 11.0858 
 
 Surface and Volume Properties
  Accessible surface: 431.826  Positive charged surface: 275.218  Negative charged surface: 156.608  Volume: 233
  Hydrophobic surface: 313.185  Hydrophilic surface: 118.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02182591
MDPI-ZINC03850111