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PUBCHEM-ZINC06883957

 MMsINC code: MMs03888190
Type: Ionized
Formula: C14H24NO3-
SMILES:   O=C(NC(C)C)C1(CCC(C(=O)[O-])(C)C1(C)C)C
InChI:   InChI=1/C14H25NO3/c1-9(2)15-10(16)13(5)7-8-14(6,11(17)18)12(13,3)4/h9H,7-8H2,1-6H3,(H,15,16)(H,17,18)/p-1/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=67.2151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.35 g/mol  logS: -2.37491  SlogP: 1.0935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241428  Sterimol/B1: 3.53987  Sterimol/B2: 4.01702  Sterimol/B3: 4.4516
  Sterimol/B4: 5.33579  Sterimol/L: 12.6236 
 
 Surface and Volume Properties
  Accessible surface: 452.677  Positive charged surface: 293.19  Negative charged surface: 159.486  Volume: 266.25
  Hydrophobic surface: 292.146  Hydrophilic surface: 160.531
 
 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:


MMs03888189
PUBCHEM-ZINC06883957