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NCID-ZINC01759520

 MMsINC code: MMs02366536
Type: Ionized
Formula: C6H9NO5-2
SMILES:   OC(C(N)C(=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C6H11NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h3,5,8H,1-2,7H2,(H,9,10)(H,11,12)/p-2/t3-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=38.0887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.14 g/mol  logS: 0.32437  SlogP: -4.0454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888394  Sterimol/B1: 2.66822  Sterimol/B2: 3.12847  Sterimol/B3: 3.3483
  Sterimol/B4: 3.95468  Sterimol/L: 12.1315 
 
 Surface and Volume Properties
  Accessible surface: 341.752  Positive charged surface: 176.91  Negative charged surface: 164.842  Volume: 146.5
  Hydrophobic surface: 88.7753  Hydrophilic surface: 252.9767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  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:


MMs02366535
NCID-ZINC01759520