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PUBCHEM-ZINC05376903

 MMsINC code: MMs03250553
Type: Ionized
Formula: C8H12NO4-
SMILES:   O=C([O-])C1[NH2+]CCCC1CC(=O)[O-]
InChI:   InChI=1/C8H13NO4/c10-6(11)4-5-2-1-3-9-7(5)8(12)13/h5,7,9H,1-4H2,(H,10,11)(H,12,13)/p-1/t5-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=22.4927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.187 g/mol  logS: -0.3563  SlogP: -3.7817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194624  Sterimol/B1: 2.51167  Sterimol/B2: 2.98814  Sterimol/B3: 3.25612
  Sterimol/B4: 6.77481  Sterimol/L: 10.5141 
 
 Surface and Volume Properties
  Accessible surface: 357.394  Positive charged surface: 212.647  Negative charged surface: 144.747  Volume: 168
  Hydrophobic surface: 155.728  Hydrophilic surface: 201.666
 
 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:


MMs03250552
PUBCHEM-ZINC05376903