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PUBCHEM-ZINC06349679

 MMsINC code: MMs03679693
Type: Neutral
Formula: C17H22N2O5
SMILES:   O(C(=O)CCC(=O)N1N(CCC1)C(OCc1ccccc1)=O)CC
InChI:   InChI=1/C17H22N2O5/c1-2-23-16(21)10-9-15(20)18-11-6-12-19(18)17(22)24-13-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3

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Potential Energy
Epot(MMFF94)=81.1009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.372 g/mol  logS: -2.53017  SlogP: 2.3822  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0566104  Sterimol/B1: 2.80474  Sterimol/B2: 3.16066  Sterimol/B3: 3.75428
  Sterimol/B4: 9.32091  Sterimol/L: 16.8479 
 
 Surface and Volume Properties
  Accessible surface: 628.272  Positive charged surface: 444.414  Negative charged surface: 183.858  Volume: 319.5
  Hydrophobic surface: 513.069  Hydrophilic surface: 115.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.