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PUBCHEM-ZINC06360473

 MMsINC code: MMs03686177
Type: Ionized
Formula: C7H10NO5-
SMILES:   O=C(CCCC([NH3+])C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=32.9997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.159 g/mol  logS: -0.3869  SlogP: -4.1639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653201  Sterimol/B1: 2.60116  Sterimol/B2: 2.95038  Sterimol/B3: 3.24089
  Sterimol/B4: 4.04252  Sterimol/L: 13.0069 
 
 Surface and Volume Properties
  Accessible surface: 377.122  Positive charged surface: 206.969  Negative charged surface: 170.153  Volume: 161.125
  Hydrophobic surface: 101.29  Hydrophilic surface: 275.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03686176
PUBCHEM-ZINC06360473