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MDPI-ZINC03845361

 MMsINC code: MMs02178675
Type: Tautomer
Formula: C17H20O2
SMILES:   O=C1C2(CCC(C2(C)C)C1C(=O)c1ccccc1)C
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/h4-8,12-13H,9-10H2,1-3H3/t12-,13+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.345 g/mol  logS: -4.05908  SlogP: 3.5107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169357  Sterimol/B1: 2.972  Sterimol/B2: 3.59192  Sterimol/B3: 4.45894
  Sterimol/B4: 5.24881  Sterimol/L: 13.0365 
 
 Surface and Volume Properties
  Accessible surface: 458.38  Positive charged surface: 285.301  Negative charged surface: 173.079  Volume: 263.25
  Hydrophobic surface: 377.352  Hydrophilic surface: 81.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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