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NCID-ZINC04804371

 MMsINC code: MMs02408618
Type: Ionized
Formula: C6H15N2O5+
SMILES:   O1C(CO)C(O)C(O)C([NH3+])C1NO
InChI:   InChI=1/C6H14N2O5/c7-3-5(11)4(10)2(1-9)13-6(3)8-12/h2-6,8-12H,1,7H2/p+1/t2-,3+,4+,5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.195 g/mol  logS: 1.68315  SlogP: -3.9853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304624  Sterimol/B1: 2.86513  Sterimol/B2: 3.09762  Sterimol/B3: 3.64562
  Sterimol/B4: 6.5501  Sterimol/L: 9.13288 
 
 Surface and Volume Properties
  Accessible surface: 362.558  Positive charged surface: 289.44  Negative charged surface: 73.1187  Volume: 166.375
  Hydrophobic surface: 121.967  Hydrophilic surface: 240.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02408617
NCID-ZINC04804371