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MDPI-ZINC03845359

 MMsINC code: MMs02178672
Type: Tautomer
Formula: C12H18O2
SMILES:   O=C1/C(/C2CCC1(C)C2(C)C)=C(/O)\C
InChI:   InChI=1/C12H18O2/c1-7(13)9-8-5-6-12(4,10(9)14)11(8,2)3/h8,13H,5-6H2,1-4H3/b9-7-/t8-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.274 g/mol  logS: -2.08035  SlogP: 2.8436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.356756  Sterimol/B1: 3.36591  Sterimol/B2: 3.9583  Sterimol/B3: 4.09255
  Sterimol/B4: 5.01363  Sterimol/L: 10.5483 
 
 Surface and Volume Properties
  Accessible surface: 391.868  Positive charged surface: 254.786  Negative charged surface: 137.082  Volume: 205.125
  Hydrophobic surface: 273.426  Hydrophilic surface: 118.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02178669
MDPI-ZINC03845359