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PUBCHEM-ZINC05689163

 MMsINC code: MMs03349460
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1298 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: 0.0664879  Sterimol/B1: 2.35194  Sterimol/B2: 2.36667  Sterimol/B3: 4.30291
  Sterimol/B4: 4.49836  Sterimol/L: 15.5743 
 
 Surface and Volume Properties
  Accessible surface: 495.71  Positive charged surface: 447.467  Negative charged surface: 48.2425  Volume: 248.875
  Hydrophobic surface: 267.896  Hydrophilic surface: 227.814
 
 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:


MMs03349459
PUBCHEM-ZINC05689163