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IBS-ZINC04836878

 MMsINC code: MMs01900006
Type: Ionized
Formula: C12H14NO4-
SMILES:   O=C1N(C(C(=O)[O-])C)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/p-1/t5-,6-,7+,8+,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.247 g/mol  logS: -2.28573  SlogP: -0.8441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182822  Sterimol/B1: 2.777  Sterimol/B2: 3.40149  Sterimol/B3: 4.04549
  Sterimol/B4: 4.41092  Sterimol/L: 11.7971 
 
 Surface and Volume Properties
  Accessible surface: 409.201  Positive charged surface: 243.358  Negative charged surface: 165.843  Volume: 210.75
  Hydrophobic surface: 257.134  Hydrophilic surface: 152.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs01900005
IBS-ZINC04836878