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PUBCHEM-ZINC05384364

 MMsINC code: MMs03254100
Type: Ionized
Formula: C14H22NO3-
SMILES:   O=C(N(C(C)C)C(C)C)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C14H23NO3/c1-9(2)15(10(3)4)13(16)11-7-5-6-8-12(11)14(17)18/h5-6,9-12H,7-8H2,1-4H3,(H,17,18)/p-1/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=22.5679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -1.15371  SlogP: 0.9641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261826  Sterimol/B1: 2.13357  Sterimol/B2: 3.86522  Sterimol/B3: 5.84267
  Sterimol/B4: 6.23704  Sterimol/L: 11.9111 
 
 Surface and Volume Properties
  Accessible surface: 465.472  Positive charged surface: 296.77  Negative charged surface: 168.702  Volume: 261
  Hydrophobic surface: 292.705  Hydrophilic surface: 172.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03254099
PUBCHEM-ZINC05384364