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PUBCHEM-ZINC05923534

 MMsINC code: MMs03445150
Type: Ionized
Formula: C12H16N2O4
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/h3-6,8-10,12,15H,2H2,1H3,(H2,13,17)/t8-,9-,10-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.27 g/mol  logS: -0.61611  SlogP: -0.3641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552284  Sterimol/B1: 2.38433  Sterimol/B2: 2.73822  Sterimol/B3: 3.56075
  Sterimol/B4: 6.65072  Sterimol/L: 13.7018 
 
 Surface and Volume Properties
  Accessible surface: 454.537  Positive charged surface: 298.244  Negative charged surface: 156.293  Volume: 232
  Hydrophobic surface: 230.786  Hydrophilic surface: 223.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  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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Parent related molecule:


MMs03445149
PUBCHEM-ZINC05923534