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PUBCHEM-ZINC05379833

 MMsINC code: MMs03252245
Type: Neutral
Formula: C19H32O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)CCC(O)(C)C)C(C)(C)C
InChI:   InChI=1/C19H32O2/c1-17(2,3)14-11-13(9-10-19(7,8)21)12-15(16(14)20)18(4,5)6/h11-12,20-21H,9-10H2,1-8H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.463 g/mol  logS: -5.12387  SlogP: 4.69067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121627  Sterimol/B1: 2.39521  Sterimol/B2: 3.28927  Sterimol/B3: 3.91079
  Sterimol/B4: 9.78178  Sterimol/L: 13.2951 
 
 Surface and Volume Properties
  Accessible surface: 579.021  Positive charged surface: 399.478  Negative charged surface: 179.543  Volume: 331.25
  Hydrophobic surface: 390.747  Hydrophilic surface: 188.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.