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PUBCHEM-ZINC05606623

 MMsINC code: MMs03323072
Type: Ionized
Formula: C13H32N4O6+4
SMILES:   O1C(C[NH3+])C(O)C(OC)C([NH3+])C1OC1C(O)C(O)C([NH3+])CC1[NH3+
]
InChI:   InChI=1/C13H28N4O6/c1-21-12-7(17)13(22-6(3-14)9(12)19)23-11-5(16)2-4(15)8(18)10(11)20/h4-13,18-20H,2-3,14-17H2,1H3/p+4/t4-,5+,6+,7-,8-,9-,10-,11+,12+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.421 g/mol  logS: 1.5411  SlogP: -7.3287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189799  Sterimol/B1: 2.20798  Sterimol/B2: 3.65974  Sterimol/B3: 4.55192
  Sterimol/B4: 7.84186  Sterimol/L: 13.7633 
 
 Surface and Volume Properties
  Accessible surface: 548.502  Positive charged surface: 528.428  Negative charged surface: 20.0732  Volume: 319.875
  Hydrophobic surface: 266.822  Hydrophilic surface: 281.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 4
  Chiral centers: 10
 
 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:


MMs03323071
PUBCHEM-ZINC05606623