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PUBCHEM-ZINC04764624

 MMsINC code: MMs03168197
Type: Neutral
Formula: C18H23N3O6
SMILES:   O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NCC(OC)=O
InChI:   InChI=1/C18H23N3O6/c1-26-16(23)11-19-15(22)10-20-17(24)14-8-5-9-21(14)18(25)27-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,19,22)(H,20,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.397 g/mol  logS: -2.80753  SlogP: 0.4594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0306366  Sterimol/B1: 2.5672  Sterimol/B2: 3.44  Sterimol/B3: 3.73824
  Sterimol/B4: 7.89212  Sterimol/L: 22.8426 
 
 Surface and Volume Properties
  Accessible surface: 700.555  Positive charged surface: 494.526  Negative charged surface: 206.029  Volume: 348.75
  Hydrophobic surface: 528.085  Hydrophilic surface: 172.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.