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PUBCHEM-ZINC06032490

 MMsINC code: MMs03505225
Type: Ionized
Formula: C8H13N2O4-
SMILES:   O=C(NC(C(=O)[O-])C)C(NC(=O)C)C
InChI:   InChI=1/C8H14N2O4/c1-4(9-6(3)11)7(12)10-5(2)8(13)14/h4-5H,1-3H3,(H,9,11)(H,10,12)(H,13,14)/p-1/t4-,5+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.202 g/mol  logS: -0.85375  SlogP: -2.2344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999396  Sterimol/B1: 2.15717  Sterimol/B2: 2.4645  Sterimol/B3: 4.25326
  Sterimol/B4: 4.91282  Sterimol/L: 13.5981 
 
 Surface and Volume Properties
  Accessible surface: 413.215  Positive charged surface: 239.296  Negative charged surface: 173.92  Volume: 187.125
  Hydrophobic surface: 211.653  Hydrophilic surface: 201.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs03505224
PUBCHEM-ZINC06032490