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AURORAFEINCHEMIE-ZINC04026157

 MMsINC code: MMs00461581
Type: Neutral
Formula: C17H22O2
SMILES:   O1CC2C(C(C1c1ccc(O)cc1)C(=CC2C)C)C
InChI:   InChI=1/C17H22O2/c1-10-8-11(2)16-12(3)15(10)9-19-17(16)13-4-6-14(18)7-5-13/h4-8,10,12,15-18H,9H2,1-3H3/t10-,12-,15-,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.361 g/mol  logS: -3.21997  SlogP: 4.0235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157356  Sterimol/B1: 2.47066  Sterimol/B2: 3.03543  Sterimol/B3: 4.24589
  Sterimol/B4: 6.96735  Sterimol/L: 13.2108 
 
 Surface and Volume Properties
  Accessible surface: 456.215  Positive charged surface: 319.725  Negative charged surface: 136.49  Volume: 260.25
  Hydrophobic surface: 357.126  Hydrophilic surface: 99.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.