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PUBCHEM-ZINC05566224

 MMsINC code: MMs03308543
Type: Neutral
Formula: C15H20O4
SMILES:   O1C2C(CC(O)/C(=C/CCC3(OC23)C)/C)C(=C)C1=O
InChI:   InChI=1/C15H20O4/c1-8-5-4-6-15(3)13(19-15)12-10(7-11(8)16)9(2)14(17)18-12/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5-/t10-,11-,12+,13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -1.78307  SlogP: 1.7328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.32048  Sterimol/B1: 2.41451  Sterimol/B2: 2.52799  Sterimol/B3: 5.12958
  Sterimol/B4: 7.51088  Sterimol/L: 11.38 
 
 Surface and Volume Properties
  Accessible surface: 443.581  Positive charged surface: 259.937  Negative charged surface: 183.644  Volume: 257.625
  Hydrophobic surface: 272.018  Hydrophilic surface: 171.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.