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PUBCHEM-ZINC02572323

 MMsINC code: MMs02903118
Type: Neutral
Formula: C12H24NO4+
SMILES:   O(C(CC(O)=O)C[N+](C)(C)C)C(=O)CC(C)C
InChI:   InChI=1/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/p+1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=68.9838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.327 g/mol  logS: -0.88355  SlogP: 1.1252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120979  Sterimol/B1: 2.80348  Sterimol/B2: 4.14062  Sterimol/B3: 4.59688
  Sterimol/B4: 5.88809  Sterimol/L: 12.6228 
 
 Surface and Volume Properties
  Accessible surface: 478.198  Positive charged surface: 390.294  Negative charged surface: 87.9035  Volume: 253.25
  Hydrophobic surface: 304.593  Hydrophilic surface: 173.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs02903119
PUBCHEM-ZINC02572323