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PUBCHEM-ZINC04098250

 MMsINC code: MMs03090887
Type: Neutral
Formula: C15H24O3
SMILES:   OC1(C2CC(=C(C)C)C(=O)CC2(CCC1O)C)C
InChI:   InChI=1/C15H24O3/c1-9(2)10-7-12-14(3,8-11(10)16)6-5-13(17)15(12,4)18/h12-13,17-18H,5-8H2,1-4H3/t12-,13-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.354 g/mol  logS: -2.14358  SlogP: 2.2139  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176986  Sterimol/B1: 2.56699  Sterimol/B2: 3.70726  Sterimol/B3: 3.82042
  Sterimol/B4: 6.33921  Sterimol/L: 12.4568 
 
 Surface and Volume Properties
  Accessible surface: 451.36  Positive charged surface: 309.616  Negative charged surface: 141.743  Volume: 258.125
  Hydrophobic surface: 316.142  Hydrophilic surface: 135.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.