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PUBCHEM-ZINC05767263

 MMsINC code: MMs03380095
Type: Neutral
Formula: C15H26O3
SMILES:   OC(\C=C\C(O)C(O)(C)C)(C)C1CCC(=CC1)C
InChI:   InChI=1/C15H26O3/c1-11-5-7-12(8-6-11)15(4,18)10-9-13(16)14(2,3)17/h5,9-10,12-13,16-18H,6-8H2,1-4H3/b10-9+/t12-,13+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.37 g/mol  logS: -1.81082  SlogP: 2.1718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803064  Sterimol/B1: 2.47081  Sterimol/B2: 3.03284  Sterimol/B3: 3.41802
  Sterimol/B4: 7.55193  Sterimol/L: 14.0094 
 
 Surface and Volume Properties
  Accessible surface: 497.969  Positive charged surface: 341.066  Negative charged surface: 156.903  Volume: 272.5
  Hydrophobic surface: 330.171  Hydrophilic surface: 167.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.