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PUBCHEM-ZINC05601534

 MMsINC code: MMs03320832
Type: Ionized
Formula: C17H27O2-
SMILES:   O=C([O-])CCCC\C=C(\C)/C1C(C)(C)C1C=C(C)C
InChI:   InChI=1/C17H28O2/c1-12(2)11-14-16(17(14,4)5)13(3)9-7-6-8-10-15(18)19/h9,11,14,16H,6-8,10H2,1-5H3,(H,18,19)/p-1/b13-9+/t14-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=31.5583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.401 g/mol  logS: -5.72252  SlogP: 3.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156563  Sterimol/B1: 2.72875  Sterimol/B2: 2.80776  Sterimol/B3: 5.30155
  Sterimol/B4: 7.86102  Sterimol/L: 14.9578 
 
 Surface and Volume Properties
  Accessible surface: 550.066  Positive charged surface: 368.727  Negative charged surface: 181.339  Volume: 301
  Hydrophobic surface: 443.63  Hydrophilic surface: 106.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03320831
PUBCHEM-ZINC05601534