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PUBCHEM-ZINC06487076

 MMsINC code: MMs03761889
Type: Ionized
Formula: C15H23O2-
SMILES:   O=C([O-])\C=C(/C=C/CC(CCC=C(C)C)C)\C
InChI:   InChI=1/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h6-7,10-11,13H,5,8-9H2,1-4H3,(H,16,17)/p-1/b10-6+,14-11+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=21.4647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.347 g/mol  logS: -5.5361  SlogP: 3.0114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479178  Sterimol/B1: 2.26916  Sterimol/B2: 2.53531  Sterimol/B3: 4.00423
  Sterimol/B4: 7.06614  Sterimol/L: 17.1223 
 
 Surface and Volume Properties
  Accessible surface: 542.538  Positive charged surface: 337.186  Negative charged surface: 205.352  Volume: 271.375
  Hydrophobic surface: 402.4  Hydrophilic surface: 140.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03761888
PUBCHEM-ZINC06487076