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PUBCHEM-ZINC05996517

 MMsINC code: MMs03480540
Type: Ionized
Formula: C8H18N2O4
SMILES:   OC1C(NC)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+1/t3-,4-,5-,6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.242 g/mol  logS: 1.48977  SlogP: -3.9684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15418  Sterimol/B1: 2.80459  Sterimol/B2: 3.12515  Sterimol/B3: 4.12958
  Sterimol/B4: 5.76317  Sterimol/L: 11.132 
 
 Surface and Volume Properties
  Accessible surface: 384.841  Positive charged surface: 310.906  Negative charged surface: 73.9341  Volume: 193.375
  Hydrophobic surface: 201.59  Hydrophilic surface: 183.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  Chiral centers: 6
 
 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:


MMs03480539
PUBCHEM-ZINC05996517