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PUBCHEM-ZINC02037244

 MMsINC code: MMs02861787
Type: Ionized
Formula: C15H29O2-
SMILES:   O=C([O-])CCCCCCCCCCC(CC)C
InChI:   InChI=1/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/p-1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=6.65167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.395 g/mol  logS: -6.2386  SlogP: 3.6834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205872  Sterimol/B1: 2.53319  Sterimol/B2: 2.91691  Sterimol/B3: 3.66914
  Sterimol/B4: 4.01276  Sterimol/L: 21.5671 
 
 Surface and Volume Properties
  Accessible surface: 583.656  Positive charged surface: 438.008  Negative charged surface: 145.648  Volume: 286.625
  Hydrophobic surface: 446.85  Hydrophilic surface: 136.806
 
 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:


MMs02861786
PUBCHEM-ZINC02037244