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PUBCHEM-ZINC05767513

 MMsINC code: MMs03380244
Type: Neutral
Formula: C15H22O4
SMILES:   O1CC12C1OC3C=C(C)C(O)CC3(C)C2(C)C(O)C1
InChI:   InChI=1/C15H22O4/c1-8-4-11-13(2,6-9(8)16)14(3)10(17)5-12(19-11)15(14)7-18-15/h4,9-12,16-17H,5-7H2,1-3H3/t9-,10+,11+,12+,13-,14+,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -1.54861  SlogP: 1.0109  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.273421  Sterimol/B1: 3.22879  Sterimol/B2: 3.85327  Sterimol/B3: 4.27104
  Sterimol/B4: 4.87046  Sterimol/L: 11.384 
 
 Surface and Volume Properties
  Accessible surface: 438.611  Positive charged surface: 295.129  Negative charged surface: 143.482  Volume: 253.25
  Hydrophobic surface: 296.188  Hydrophilic surface: 142.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.