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PUBCHEM-ZINC05923534

 MMsINC code: MMs03445149
Type: Neutral
Formula: C12H17N2O4+
SMILES:   O1C(CC)C(O)C(O)C1[n+]1cc(ccc1)C(=O)N
InChI:   InChI=1/C12H16N2O4/c1-2-8-9(15)10(16)12(18-8)14-5-3-4-7(6-14)11(13)17/h3-6,8-10,12,15-16H,2H2,1H3,(H-,13,17)/p+1/t8-,9-,10-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.278 g/mol  logS: -0.54459  SlogP: -0.8023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945037  Sterimol/B1: 2.1591  Sterimol/B2: 2.46901  Sterimol/B3: 4.45803
  Sterimol/B4: 6.71316  Sterimol/L: 14.0951 
 
 Surface and Volume Properties
  Accessible surface: 467.492  Positive charged surface: 329.094  Negative charged surface: 138.398  Volume: 237
  Hydrophobic surface: 234.517  Hydrophilic surface: 232.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs03445150
PUBCHEM-ZINC05923534