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PUBCHEM-ZINC05132169

 MMsINC code: MMs03207131
Type: Neutral
Formula: C15H24O3
SMILES:   O1C(C)(C)C1CC\C(=C\CC\C(=C/C(O)=O)\C)\C
InChI:   InChI=1/C15H24O3/c1-11(8-9-13-15(3,4)18-13)6-5-7-12(2)10-14(16)17/h6,10,13H,5,7-9H2,1-4H3,(H,16,17)/b11-6-,12-10+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=55.7078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.354 g/mol  logS: -3.30605  SlogP: 3.7014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123278  Sterimol/B1: 2.12461  Sterimol/B2: 2.86104  Sterimol/B3: 4.26462
  Sterimol/B4: 9.26738  Sterimol/L: 13.423 
 
 Surface and Volume Properties
  Accessible surface: 544.091  Positive charged surface: 352.372  Negative charged surface: 191.719  Volume: 273.5
  Hydrophobic surface: 418.359  Hydrophilic surface: 125.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03207132
PUBCHEM-ZINC05132169