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AURORAFEINCHEMIE-ZINC04264836

 MMsINC code: MMs00469128
Type: Neutral
Formula: C19H28O2
SMILES:   OC12C3C(CCC1(CCC2)C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C19H28O2/c1-17-8-3-9-19(17,21)16-5-4-13-12-14(20)6-11-18(13,2)15(16)7-10-17/h12,15-16,21H,3-11H2,1-2H3/t15-,16+,17-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -3.64916  SlogP: 4.0233  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217746  Sterimol/B1: 2.27516  Sterimol/B2: 2.51867  Sterimol/B3: 5.76533
  Sterimol/B4: 6.29589  Sterimol/L: 13.045 
 
 Surface and Volume Properties
  Accessible surface: 480.88  Positive charged surface: 330.167  Negative charged surface: 150.713  Volume: 297.125
  Hydrophobic surface: 374.144  Hydrophilic surface: 106.736
 
 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.