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PUBCHEM-ZINC01530993

 MMsINC code: MMs02813402
Type: Neutral
Formula: C16H16ClN3O4
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)/t10-,11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.774 g/mol  logS: -3.06836  SlogP: 0.9152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16304  Sterimol/B1: 2.55504  Sterimol/B2: 3.56596  Sterimol/B3: 4.35258
  Sterimol/B4: 7.31738  Sterimol/L: 13.5187 
 
 Surface and Volume Properties
  Accessible surface: 540.426  Positive charged surface: 276.398  Negative charged surface: 228.043  Volume: 303.125
  Hydrophobic surface: 325.191  Hydrophilic surface: 215.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02813403
PUBCHEM-ZINC01530993