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MDPI-ZINC03851167

MMsINC code: MMs02183164

Type: Neutral
Formula: C16H22O
SMILES:   OC(C1CCCCCC=C1)c1ccc(cc1)C
InChI:   InChI=1/C16H22O/c1-13-9-11-15(12-10-13)16(17)14-7-5-3-2-4-6-8-14/h5,7,9-12,14,16-17H,2-4,6,8H2,1H3/b7-5-/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.351 g/mol  logS: -3.98376  SlogP: 4.26042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12099  Sterimol/B1: 3.13345  Sterimol/B2: 3.56787  Sterimol/B3: 4.66925
  Sterimol/B4: 4.9769  Sterimol/L: 13.8727 
 
 Surface and Volume Properties
  Accessible surface: 461.524  Positive charged surface: 308.936  Negative charged surface: 152.587  Volume: 250.5
  Hydrophobic surface: 419.441  Hydrophilic surface: 42.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.