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MDPI-ZINC03843412

 MMsINC code: MMs02176843
Type: Neutral
Formula: C14H20O2
SMILES:   OC(=O)C(CCc1cc(ccc1C)C)(C)C
InChI:   InChI=1/C14H20O2/c1-10-5-6-11(2)12(9-10)7-8-14(3,4)13(15)16/h5-6,9H,7-8H2,1-4H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.312 g/mol  logS: -3.16427  SlogP: 3.34681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105886  Sterimol/B1: 2.37522  Sterimol/B2: 3.29535  Sterimol/B3: 4.01493
  Sterimol/B4: 6.9489  Sterimol/L: 13.096 
 
 Surface and Volume Properties
  Accessible surface: 459.539  Positive charged surface: 278.473  Negative charged surface: 181.066  Volume: 240.125
  Hydrophobic surface: 343.956  Hydrophilic surface: 115.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02176844
MDPI-ZINC03843412