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PUBCHEM-ZINC05689117

 MMsINC code: MMs03349416
Type: Ionized
Formula: C10H26N2O4+2
SMILES:   OC(C(O)C(O)C[NH+](C)C)C(O)C[NH+](C)C
InChI:   InChI=1/C10H24N2O4/c1-11(2)5-7(13)9(15)10(16)8(14)6-12(3)4/h7-10,13-16H,5-6H2,1-4H3/p+2/t7-,8+,9-,10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.328 g/mol  logS: 1.47262  SlogP: -5.281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658337  Sterimol/B1: 2.57103  Sterimol/B2: 3.32648  Sterimol/B3: 3.70148
  Sterimol/B4: 4.47471  Sterimol/L: 15.7862 
 
 Surface and Volume Properties
  Accessible surface: 491.016  Positive charged surface: 441.858  Negative charged surface: 49.1578  Volume: 248.5
  Hydrophobic surface: 275.224  Hydrophilic surface: 215.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03349415
PUBCHEM-ZINC05689117