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PUBCHEM-ZINC05167543

 MMsINC code: MMs03219767
Type: Neutral
Formula: C16H25N3O4
SMILES:   O(CC(O)CNC(C)(C)C)c1ccc(NC(=O)N)cc1C(=O)C
InChI:   InChI=1/C16H25N3O4/c1-10(20)13-7-11(19-15(17)22)5-6-14(13)23-9-12(21)8-18-16(2,3)4/h5-7,12,18,21H,8-9H2,1-4H3,(H3,17,19,22)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.393 g/mol  logS: -2.44286  SlogP: 1.5076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323379  Sterimol/B1: 2.54331  Sterimol/B2: 3.41698  Sterimol/B3: 3.82344
  Sterimol/B4: 7.62891  Sterimol/L: 19.0002 
 
 Surface and Volume Properties
  Accessible surface: 603.766  Positive charged surface: 417.508  Negative charged surface: 186.258  Volume: 317.625
  Hydrophobic surface: 345.685  Hydrophilic surface: 258.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03219768
PUBCHEM-ZINC05167543