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NCID-ZINC04095730

 MMsINC code: MMs02382534
Type: Ionized
Formula: C6H16N2O4+2
SMILES:   OC1C([NH3+])C(O)C(O)C(O)C1[NH3+]
InChI:   InChI=1/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/p+2/t1-,2+,3-,4+,5-,6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.204 g/mol  logS: 1.73684  SlogP: -5.3354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1689  Sterimol/B1: 2.57637  Sterimol/B2: 3.07273  Sterimol/B3: 3.73835
  Sterimol/B4: 5.49393  Sterimol/L: 9.21306 
 
 Surface and Volume Properties
  Accessible surface: 350.546  Positive charged surface: 288.511  Negative charged surface: 62.0348  Volume: 160.625
  Hydrophobic surface: 76.2319  Hydrophilic surface: 274.3141
 
 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:


MMs02382533
NCID-ZINC04095730