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PUBCHEM-ZINC02109199

 MMsINC code: MMs02873013
Type: Ionized
Formula: C15H24NO3-
SMILES:   O=C(NCCCCC)C1CC(C)=C(CC1C(=O)[O-])C
InChI:   InChI=1/C15H25NO3/c1-4-5-6-7-16-14(17)12-8-10(2)11(3)9-13(12)15(18)19/h12-13H,4-9H2,1-3H3,(H,16,17)(H,18,19)/p-1/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=-7.49888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.17108  SlogP: 1.4053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410139  Sterimol/B1: 2.91813  Sterimol/B2: 3.5726  Sterimol/B3: 3.9376
  Sterimol/B4: 6.14908  Sterimol/L: 16.8383 
 
 Surface and Volume Properties
  Accessible surface: 539.915  Positive charged surface: 381.542  Negative charged surface: 158.373  Volume: 278.125
  Hydrophobic surface: 415.199  Hydrophilic surface: 124.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02873012
PUBCHEM-ZINC02109199