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PUBCHEM-ZINC06403382

 MMsINC code: MMs03707993
Type: Ionized
Formula: C13H24NO5+
SMILES:   OC1C(C(OCC)=O)C([NH2+]C(C)C1C(OCC)=O)C
InChI:   InChI=1/C13H23NO5/c1-5-18-12(16)9-7(3)14-8(4)10(11(9)15)13(17)19-6-2/h7-11,14-15H,5-6H2,1-4H3/p+1/t7-,8-,9-,10+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=-1.23292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.337 g/mol  logS: -0.91753  SlogP: -0.9401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738673  Sterimol/B1: 2.38265  Sterimol/B2: 2.62095  Sterimol/B3: 4.08152
  Sterimol/B4: 6.71228  Sterimol/L: 16.4006 
 
 Surface and Volume Properties
  Accessible surface: 524.491  Positive charged surface: 386.785  Negative charged surface: 137.706  Volume: 270.25
  Hydrophobic surface: 337.582  Hydrophilic surface: 186.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03707992
PUBCHEM-ZINC06403382