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FDA-ZINC01851195

 MMsINC code: MMs01725700
Type: Ionized
Formula: C16H15ClN3O4-
SMILES:   ClC=1CCC2N(C(=O)C2NC(=O)C(N)c2ccccc2)C=1C(=O)[O-]
InChI:   InChI=1/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/p-1/t10-,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.766 g/mol  logS: -3.32881  SlogP: -0.4195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193951  Sterimol/B1: 2.53127  Sterimol/B2: 3.89731  Sterimol/B3: 4.33475
  Sterimol/B4: 6.94637  Sterimol/L: 13.3094 
 
 Surface and Volume Properties
  Accessible surface: 549.017  Positive charged surface: 237.181  Negative charged surface: 276.845  Volume: 303.375
  Hydrophobic surface: 330.941  Hydrophilic surface: 218.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01725699
FDA-ZINC01851195