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PUBCHEM-ZINC05849626

 MMsINC code: MMs03415984
Type: Ionized
Formula: C7H10NO4-
SMILES:   O=C([O-])C1[NH2+]C(CC1)CC(=O)[O-]
InChI:   InChI=1/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=-11.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.16 g/mol  logS: -0.27997  SlogP: -4.0293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217623  Sterimol/B1: 2.40395  Sterimol/B2: 3.07968  Sterimol/B3: 3.28122
  Sterimol/B4: 5.12268  Sterimol/L: 11.1142 
 
 Surface and Volume Properties
  Accessible surface: 334.604  Positive charged surface: 190.352  Negative charged surface: 144.252  Volume: 148.25
  Hydrophobic surface: 150.455  Hydrophilic surface: 184.149
 
 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:


MMs03415983
PUBCHEM-ZINC05849626