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PUBCHEM-ZINC05996495

 MMsINC code: MMs03480518
Type: Ionized
Formula: C8H19N2O4+
SMILES:   OC1C([NH2+]C)C([O-])C([NH2+]C)C(O)C1O
InChI:   InChI=1/C8H17N2O4/c1-9-3-5(11)4(10-2)7(13)8(14)6(3)12/h3-10,12-14H,1-2H3/q-1/p+2/t3-,4+,5+,6-,7+,8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.25 g/mol  logS: 1.51416  SlogP: -4.9946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223526  Sterimol/B1: 2.53486  Sterimol/B2: 3.0513  Sterimol/B3: 3.96952
  Sterimol/B4: 6.07287  Sterimol/L: 10.8809 
 
 Surface and Volume Properties
  Accessible surface: 388.792  Positive charged surface: 331.706  Negative charged surface: 57.0859  Volume: 192
  Hydrophobic surface: 195.586  Hydrophilic surface: 193.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 2
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03480517
PUBCHEM-ZINC05996495