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PUBCHEM-ZINC05487717

 MMsINC code: MMs03283628
Type: Ionized
Formula: C16H15N2O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2c(nc1)c1c(cc2)cccc1
InChI:   InChI=1/C16H15N2O4/c19-7-12-14(20)15(21)16(22-12)18-8-17-13-10-4-2-1-3-9(10)5-6-11(13)18/h1-6,8,12,14-16,19-20H,7H2/q-1/t12-,14+,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.306 g/mol  logS: -3.21258  SlogP: 1.3347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413516  Sterimol/B1: 2.93858  Sterimol/B2: 3.41593  Sterimol/B3: 4.02093
  Sterimol/B4: 4.55891  Sterimol/L: 15.8693 
 
 Surface and Volume Properties
  Accessible surface: 500.599  Positive charged surface: 295.384  Negative charged surface: 194.925  Volume: 269.5
  Hydrophobic surface: 371.638  Hydrophilic surface: 128.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  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:


MMs03283627
PUBCHEM-ZINC05487717