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NCID-ZINC01760361

 MMsINC code: MMs02366899
Type: Neutral
Formula: C13H26NO4+
SMILES:   OC(=O)C(CCC(C)C)(CC[N+](C)(C)C)C(O)=O
InChI:   InChI=1/C13H25NO4/c1-10(2)6-7-13(11(15)16,12(17)18)8-9-14(3,4)5/h10H,6-9H2,1-5H3,(H-,15,16,17,18)/p+1

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Potential Energy
Epot(MMFF94)=45.5132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.354 g/mol  logS: -1.57063  SlogP: 1.6745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125967  Sterimol/B1: 2.06021  Sterimol/B2: 2.85811  Sterimol/B3: 5.18241
  Sterimol/B4: 6.42026  Sterimol/L: 14.6155 
 
 Surface and Volume Properties
  Accessible surface: 500.59  Positive charged surface: 388.453  Negative charged surface: 112.136  Volume: 267.625
  Hydrophobic surface: 278.661  Hydrophilic surface: 221.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs02366900
NCID-ZINC01760361