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IFLAB-ZINC02457209

MMsINC code: MMs01990323

Type: Ionized
Formula: C13H15N2O3-
SMILES:   O=C([O-])c1cc(N2CCN(CC2)C(=O)C)ccc1
InChI:   InChI=1/C13H16N2O3/c1-10(16)14-5-7-15(8-6-14)12-4-2-3-11(9-12)13(17)18/h2-4,9H,5-8H2,1H3,(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.9807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.274 g/mol  logS: -1.76492  SlogP: -0.2814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051561  Sterimol/B1: 2.87839  Sterimol/B2: 3.8075  Sterimol/B3: 4.01613
  Sterimol/B4: 4.8847  Sterimol/L: 14.7875 
 
 Surface and Volume Properties
  Accessible surface: 461.56  Positive charged surface: 279.847  Negative charged surface: 181.713  Volume: 237.5
  Hydrophobic surface: 320.514  Hydrophilic surface: 141.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs01990322
IFLAB-ZINC02457209