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PUBCHEM-ZINC03651035

 MMsINC code: MMs03034029
Type: Ionized
Formula: C15H29O2-
SMILES:   O=C([O-])CC(CCCC(CCCC(C)C)C)C
InChI:   InChI=1/C15H30O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h12-14H,5-11H2,1-4H3,(H,16,17)/p-1/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=18.3411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.395 g/mol  logS: -6.2386  SlogP: 3.3952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046395  Sterimol/B1: 2.18002  Sterimol/B2: 3.74455  Sterimol/B3: 3.92635
  Sterimol/B4: 4.6809  Sterimol/L: 19.0392 
 
 Surface and Volume Properties
  Accessible surface: 560.017  Positive charged surface: 402.536  Negative charged surface: 157.481  Volume: 284.5
  Hydrophobic surface: 396.863  Hydrophilic surface: 163.154
 
 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:


MMs03034028
PUBCHEM-ZINC03651035