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PUBCHEM-ZINC03824390

 MMsINC code: MMs03077297
Type: Ionized
Formula: C8H9NO4-2
SMILES:   O=C([O-])C1(N)C2C(CC1)C2C(=O)[O-]
InChI:   InChI=1/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/p-2/t3-,4-,5-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=70.4061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.163 g/mol  logS: -0.40484  SlogP: -3.1603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280432  Sterimol/B1: 2.49258  Sterimol/B2: 3.06299  Sterimol/B3: 4.28676
  Sterimol/B4: 5.78489  Sterimol/L: 10.5124 
 
 Surface and Volume Properties
  Accessible surface: 345.294  Positive charged surface: 174.594  Negative charged surface: 170.7  Volume: 155.375
  Hydrophobic surface: 131.307  Hydrophilic surface: 213.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03077296
PUBCHEM-ZINC03824390