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PUBCHEM-ZINC06031684

 MMsINC code: MMs03504294
Type: Neutral
Formula: C15H26O2
SMILES:   OC1(CCC(C(CCC(O)C(C)=C)=C)C1C)C
InChI:   InChI=1/C15H26O2/c1-10(2)14(16)7-6-11(3)13-8-9-15(5,17)12(13)4/h12-14,16-17H,1,3,6-9H2,2,4-5H3/t12-,13+,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.371 g/mol  logS: -1.95466  SlogP: 3.0569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162983  Sterimol/B1: 2.23825  Sterimol/B2: 3.94529  Sterimol/B3: 4.82513
  Sterimol/B4: 5.23453  Sterimol/L: 13.7297 
 
 Surface and Volume Properties
  Accessible surface: 480.202  Positive charged surface: 320.065  Negative charged surface: 160.137  Volume: 263.75
  Hydrophobic surface: 314.8  Hydrophilic surface: 165.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.