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PUBCHEM-ZINC05736162

 MMsINC code: MMs03366061
Type: Neutral
Formula: C18H24O2
SMILES:   O=C1CCC2C3C(CC(CC3)C(O)(C#C)C)CCC2=C1
InChI:   InChI=1/C18H24O2/c1-3-18(2,20)14-6-8-16-12(10-14)4-5-13-11-15(19)7-9-17(13)16/h1,11-12,14,16-17,20H,4-10H2,2H3/t12-,14-,16-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.388 g/mol  logS: -4.566  SlogP: 3.10241  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123142  Sterimol/B1: 2.65709  Sterimol/B2: 2.81987  Sterimol/B3: 5.518
  Sterimol/B4: 5.83815  Sterimol/L: 14.3001 
 
 Surface and Volume Properties
  Accessible surface: 500.516  Positive charged surface: 321.51  Negative charged surface: 179.006  Volume: 284.625
  Hydrophobic surface: 393.135  Hydrophilic surface: 107.381
 
 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.