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PUBCHEM-ZINC05132169

 MMsINC code: MMs03207132
Type: Ionized
Formula: C15H23O3-
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)/p-1/b11-6-,12-10+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=31.7047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.346 g/mol  logS: -3.5665  SlogP: 2.3667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13899  Sterimol/B1: 2.22841  Sterimol/B2: 3.68498  Sterimol/B3: 3.91771
  Sterimol/B4: 9.41588  Sterimol/L: 13.5458 
 
 Surface and Volume Properties
  Accessible surface: 540.928  Positive charged surface: 335.034  Negative charged surface: 205.893  Volume: 272.25
  Hydrophobic surface: 411.46  Hydrophilic surface: 129.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03207131
PUBCHEM-ZINC05132169