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PUBCHEM-ZINC05767543

 MMsINC code: MMs03380265
Type: Neutral
Formula: C15H20O5
SMILES:   O1C2C(=C)C(CC2O)(C)C2(C1C=C(C)C(=O)C2O)CO
InChI:   InChI=1/C15H20O5/c1-7-4-10-15(6-16,13(19)11(7)18)14(3)5-9(17)12(20-10)8(14)2/h4,9-10,12-13,16-17,19H,2,5-6H2,1,3H3/t9-,10-,12+,13-,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=130.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.32 g/mol  logS: -1.35638  SlogP: -0.0505  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.338446  Sterimol/B1: 3.81165  Sterimol/B2: 4.40114  Sterimol/B3: 4.60346
  Sterimol/B4: 5.17096  Sterimol/L: 10.9229 
 
 Surface and Volume Properties
  Accessible surface: 441.512  Positive charged surface: 309.487  Negative charged surface: 132.024  Volume: 256.625
  Hydrophobic surface: 250.41  Hydrophilic surface: 191.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.