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PUBCHEM-ZINC05964454

 MMsINC code: MMs03464830
Type: Neutral
Formula: C15H24O3
SMILES:   OC1CC=C(C2C1(CCC(C(CO)=C)C2O)C)C
InChI:   InChI=1/C15H24O3/c1-9-4-5-12(17)15(3)7-6-11(10(2)8-16)14(18)13(9)15/h4,11-14,16-18H,2,5-8H2,1,3H3/t11-,12+,13+,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.354 g/mol  logS: -0.69916  SlogP: 1.6392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188722  Sterimol/B1: 2.14763  Sterimol/B2: 3.63227  Sterimol/B3: 3.64656
  Sterimol/B4: 7.41701  Sterimol/L: 12.5345 
 
 Surface and Volume Properties
  Accessible surface: 452.653  Positive charged surface: 330.02  Negative charged surface: 122.634  Volume: 256.375
  Hydrophobic surface: 283.072  Hydrophilic surface: 169.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.