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PUBCHEM-ZINC06032323

 MMsINC code: MMs03505035
Type: Neutral
Formula: C15H20O4
SMILES:   O1C2C(CC34OC3(CCC(O)C4(C2)C)C)C(=C)C1=O
InChI:   InChI=1/C15H20O4/c1-8-9-6-15-13(2,7-10(9)18-12(8)17)11(16)4-5-14(15,3)19-15/h9-11,16H,1,4-7H2,2-3H3/t9-,10+,11+,13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -2.20886  SlogP: 1.5667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165973  Sterimol/B1: 2.08382  Sterimol/B2: 3.25738  Sterimol/B3: 3.74115
  Sterimol/B4: 7.30575  Sterimol/L: 12.3356 
 
 Surface and Volume Properties
  Accessible surface: 447.451  Positive charged surface: 282.179  Negative charged surface: 165.272  Volume: 248.875
  Hydrophobic surface: 271.629  Hydrophilic surface: 175.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.