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PUBCHEM-ZINC05851220

 MMsINC code: MMs03416845
Type: Ionized
Formula: C7H10NO4-
SMILES:   O=C([O-])C1CC(C[NH2+]C1)C(=O)[O-]
InChI:   InChI=1/C7H11NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=-33.7731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.16 g/mol  logS: 0.29076  SlogP: -4.3143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304794  Sterimol/B1: 2.49235  Sterimol/B2: 2.93986  Sterimol/B3: 3.89361
  Sterimol/B4: 5.01569  Sterimol/L: 9.55254 
 
 Surface and Volume Properties
  Accessible surface: 324.732  Positive charged surface: 200.037  Negative charged surface: 124.695  Volume: 147.875
  Hydrophobic surface: 129.181  Hydrophilic surface: 195.551
 
 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:


MMs03416844
PUBCHEM-ZINC05851220