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MDPI-ZINC03843884

 MMsINC code: MMs02177186
Type: Neutral
Formula: C19H30O2
SMILES:   OC12C3C(CCC1(CCC2)C)C1(C(CC(=O)CC1)CC3)C
InChI:   InChI=1/C19H30O2/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/h13,15-16,21H,3-12H2,1-2H3/t13-,15+,16+,17-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.447 g/mol  logS: -3.7317  SlogP: 4.1032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170433  Sterimol/B1: 2.5378  Sterimol/B2: 2.73004  Sterimol/B3: 4.83739
  Sterimol/B4: 5.9796  Sterimol/L: 13.7514 
 
 Surface and Volume Properties
  Accessible surface: 476.835  Positive charged surface: 338.943  Negative charged surface: 137.892  Volume: 300.375
  Hydrophobic surface: 383.625  Hydrophilic surface: 93.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.