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PUBCHEM-ZINC05764432

 MMsINC code: MMs03377934
Type: Neutral
Formula: C19H24O3
SMILES:   O(C)c1ccc2c(CCC3C4CCC(=O)C4(CCC23)C)c1O
InChI:   InChI=1/C19H24O3/c1-19-10-9-12-11-5-7-16(22-2)18(21)14(11)4-3-13(12)15(19)6-8-17(19)20/h5,7,12-13,15,21H,3-4,6,8-10H2,1-2H3/t12-,13+,15+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.398 g/mol  logS: -3.84951  SlogP: 3.82597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812332  Sterimol/B1: 2.18172  Sterimol/B2: 4.0391  Sterimol/B3: 4.54622
  Sterimol/B4: 4.95921  Sterimol/L: 15.6779 
 
 Surface and Volume Properties
  Accessible surface: 506.482  Positive charged surface: 372.836  Negative charged surface: 133.646  Volume: 298
  Hydrophobic surface: 405.746  Hydrophilic surface: 100.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.