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PUBCHEM-ZINC06468495

 MMsINC code: MMs03750125
Type: Ionized
Formula: C6H14NO4+
SMILES:   O1C(C)C([NH3+])C(O)C(O)C1O
InChI:   InChI=1/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/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)=36.9406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.181 g/mol  logS: 0.85069  SlogP: -2.9442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211867  Sterimol/B1: 2.53157  Sterimol/B2: 2.69217  Sterimol/B3: 3.39824
  Sterimol/B4: 6.26048  Sterimol/L: 8.91319 
 
 Surface and Volume Properties
  Accessible surface: 334.211  Positive charged surface: 260.879  Negative charged surface: 73.3323  Volume: 148.125
  Hydrophobic surface: 128.729  Hydrophilic surface: 205.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03750124
PUBCHEM-ZINC06468495