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PUBCHEM-ZINC06030787

 MMsINC code: MMs03503295
Type: Neutral
Formula: C15H24O3
SMILES:   OC(C)(C)C1CC2(CC1)C(CCC=C2C(O)=O)C
InChI:   InChI=1/C15H24O3/c1-10-5-4-6-12(13(16)17)15(10)8-7-11(9-15)14(2,3)18/h6,10-11,18H,4-5,7-9H2,1-3H3,(H,16,17)/t10-,11-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.354 g/mol  logS: -3.21851  SlogP: 2.9847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239732  Sterimol/B1: 2.02033  Sterimol/B2: 2.67292  Sterimol/B3: 5.71693
  Sterimol/B4: 6.23912  Sterimol/L: 12.5912 
 
 Surface and Volume Properties
  Accessible surface: 458.422  Positive charged surface: 319.438  Negative charged surface: 138.983  Volume: 259.375
  Hydrophobic surface: 290.264  Hydrophilic surface: 168.158
 
 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


MMs03503296
PUBCHEM-ZINC06030787