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NCID-ZINC05368541

 MMsINC code: MMs02454881
Type: Ionized
Formula: C13H16NO4-
SMILES:   O=C1N(C(CC)C(=O)[O-])C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C13H17NO4/c1-2-8(13(17)18)14-11(15)9-6-3-4-7(5-6)10(9)12(14)16/h6-10H,2-5H2,1H3,(H,17,18)/p-1/t6-,7+,8-,9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.274 g/mol  logS: -2.4875  SlogP: -0.454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159567  Sterimol/B1: 2.22872  Sterimol/B2: 3.8596  Sterimol/B3: 4.27008
  Sterimol/B4: 6.68274  Sterimol/L: 11.7219 
 
 Surface and Volume Properties
  Accessible surface: 437.244  Positive charged surface: 257.614  Negative charged surface: 179.63  Volume: 230
  Hydrophobic surface: 276.796  Hydrophilic surface: 160.448
 
 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:


MMs02454880
NCID-ZINC05368541