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PUBCHEM-ZINC05758579

 MMsINC code: MMs03372977
Type: Ionized
Formula: C15H25O2-
SMILES:   O=C([O-])\C=C(/C=C/CC(CCCC(C)C)C)\C
InChI:   InChI=1/C15H26O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h6,10-13H,5,7-9H2,1-4H3,(H,16,17)/p-1/b10-6+,14-11+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=18.9118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.363 g/mol  logS: -6.25834  SlogP: 3.0913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495609  Sterimol/B1: 2.79567  Sterimol/B2: 3.21983  Sterimol/B3: 3.68507
  Sterimol/B4: 4.26224  Sterimol/L: 18.6763 
 
 Surface and Volume Properties
  Accessible surface: 545.108  Positive charged surface: 364.142  Negative charged surface: 180.967  Volume: 275.25
  Hydrophobic surface: 384.951  Hydrophilic surface: 160.157
 
 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:


MMs03372976
PUBCHEM-ZINC05758579