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PUBCHEM-ZINC05767512

 MMsINC code: MMs03380243
Type: Neutral
Formula: C15H22O5
SMILES:   O1CC12C1OC3C=C(C)C(O)CC3(CO)C2(C)C(O)C1
InChI:   InChI=1/C15H22O5/c1-8-3-11-14(6-16,5-9(8)17)13(2)10(18)4-12(20-11)15(13)7-19-15/h3,9-12,16-18H,4-7H2,1-2H3/t9-,10+,11+,12+,13+,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=120.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.336 g/mol  logS: -1.01886  SlogP: -0.0167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.351004  Sterimol/B1: 3.21217  Sterimol/B2: 3.42477  Sterimol/B3: 4.81681
  Sterimol/B4: 5.64329  Sterimol/L: 11.4451 
 
 Surface and Volume Properties
  Accessible surface: 443.565  Positive charged surface: 315.058  Negative charged surface: 128.507  Volume: 257.125
  Hydrophobic surface: 283.559  Hydrophilic surface: 160.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.