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PUBCHEM-ZINC05497656

 MMsINC code: MMs03287029
Type: Neutral
Formula: C16H20O4
SMILES:   O1C2C3(C(CC1=O)C(=CCC3C(=CC2=O)C)C)COC
InChI:   InChI=1/C16H20O4/c1-9-4-5-11-10(2)6-13(17)15-16(11,8-19-3)12(9)7-14(18)20-15/h4,6,11-12,15H,5,7-8H2,1-3H3/t11-,12+,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.332 g/mol  logS: -2.1328  SlogP: 2.0461  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.567152  Sterimol/B1: 2.94619  Sterimol/B2: 3.16652  Sterimol/B3: 6.58549
  Sterimol/B4: 6.81363  Sterimol/L: 11.0574 
 
 Surface and Volume Properties
  Accessible surface: 467.316  Positive charged surface: 305.835  Negative charged surface: 161.481  Volume: 265.5
  Hydrophobic surface: 351.082  Hydrophilic surface: 116.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.