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PUBCHEM-ZINC05134586

 MMsINC code: MMs03209570
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)=70.987 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: 0.294222  Sterimol/B1: 2.21406  Sterimol/B2: 3.20437  Sterimol/B3: 3.99011
  Sterimol/B4: 6.05761  Sterimol/L: 9.84261 
 
 Surface and Volume Properties
  Accessible surface: 346.102  Positive charged surface: 176.261  Negative charged surface: 169.841  Volume: 156.375
  Hydrophobic surface: 128.733  Hydrophilic surface: 217.369
 
 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:


MMs03209569
PUBCHEM-ZINC05134586