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PUBCHEM-ZINC06068034

 MMsINC code: MMs03520996
Type: Neutral
Formula: C15H22O5
SMILES:   O1CC12C1OC3C=C(CCC3(CO)C2(C)C(O)C1)CO
InChI:   InChI=1/C15H22O5/c1-13-10(18)5-12(15(13)8-19-15)20-11-4-9(6-16)2-3-14(11,13)7-17/h4,10-12,16-18H,2-3,5-8H2,1H3/t10-,11-,12-,13-,14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=123.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.336 g/mol  logS: -0.89342  SlogP: -0.0151  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.268006  Sterimol/B1: 2.06679  Sterimol/B2: 3.66571  Sterimol/B3: 4.40065
  Sterimol/B4: 5.88587  Sterimol/L: 11.9774 
 
 Surface and Volume Properties
  Accessible surface: 451.861  Positive charged surface: 336.93  Negative charged surface: 114.931  Volume: 261.875
  Hydrophobic surface: 273.362  Hydrophilic surface: 178.499
 
 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.