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MDPI-ZINC03845361

 MMsINC code: MMs02178674
Type: Tautomer
Formula: C17H20O2
SMILES:   O=C1/C(/C2CCC1(C)C2(C)C)=C(/O)\c1ccccc1
InChI:   InChI=1/C17H20O2/c1-16(2)12-9-10-17(16,3)15(19)13(12)14(18)11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3/b14-13-/t12-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.345 g/mol  logS: -3.84089  SlogP: 3.9809  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191995  Sterimol/B1: 2.58505  Sterimol/B2: 2.86737  Sterimol/B3: 5.31884
  Sterimol/B4: 5.75101  Sterimol/L: 12.9855 
 
 Surface and Volume Properties
  Accessible surface: 470.928  Positive charged surface: 287.979  Negative charged surface: 182.949  Volume: 265.125
  Hydrophobic surface: 358.003  Hydrophilic surface: 112.925
 
 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:


MMs02178673
MDPI-ZINC03845361