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PUBCHEM-ZINC02580736

 MMsINC code: MMs02903918
Type: Neutral
Formula: C13H24NO6+
SMILES:   O(C(CC(O)=O)C[N+](C)(C)C)C(=O)CC(CC(O)=O)C
InChI:   InChI=1/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)/p+1/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=69.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.336 g/mol  logS: -0.12065  SlogP: 0.58  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102033  Sterimol/B1: 2.60583  Sterimol/B2: 3.14531  Sterimol/B3: 4.46174
  Sterimol/B4: 7.74943  Sterimol/L: 14.8364 
 
 Surface and Volume Properties
  Accessible surface: 516.855  Positive charged surface: 397.898  Negative charged surface: 118.957  Volume: 277.5
  Hydrophobic surface: 274.56  Hydrophilic surface: 242.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs02903919
PUBCHEM-ZINC02580736