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PUBCHEM-ZINC06575079

 MMsINC code: MMs03804741
Type: Neutral
Formula: C17H21N3O6
SMILES:   O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C17H21N3O6/c21-14(9-19-17(25)26-11-12-5-2-1-3-6-12)18-10-15(22)20-8-4-7-13(20)16(23)24/h1-3,5-6,13H,4,7-11H2,(H,18,21)(H,19,25)(H,23,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.37 g/mol  logS: -2.3952  SlogP: 0.371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025435  Sterimol/B1: 3.05551  Sterimol/B2: 3.46979  Sterimol/B3: 4.05803
  Sterimol/B4: 5.558  Sterimol/L: 21.2145 
 
 Surface and Volume Properties
  Accessible surface: 659.841  Positive charged surface: 431.953  Negative charged surface: 227.888  Volume: 330.5
  Hydrophobic surface: 421.342  Hydrophilic surface: 238.499
 
 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


MMs03804742
PUBCHEM-ZINC06575079