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PUBCHEM-ZINC02020643

 MMsINC code: MMs02855937
Type: Ionized
Formula: C10H18NO4-
SMILES:   O=C([O-])CC(C[NH2+]CC(CC(=O)[O-])C)C
InChI:   InChI=1/C10H19NO4/c1-7(3-9(12)13)5-11-6-8(2)4-10(14)15/h7-8,11H,3-6H2,1-2H3,(H,12,13)(H,14,15)/p-1/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.444321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.257 g/mol  logS: -0.41659  SlogP: -2.898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887656  Sterimol/B1: 2.18335  Sterimol/B2: 2.41779  Sterimol/B3: 4.04193
  Sterimol/B4: 4.71606  Sterimol/L: 15.7705 
 
 Surface and Volume Properties
  Accessible surface: 450.921  Positive charged surface: 269.603  Negative charged surface: 181.318  Volume: 217.875
  Hydrophobic surface: 215.876  Hydrophilic surface: 235.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs02855936
PUBCHEM-ZINC02020643