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PUBCHEM-ZINC06490947

 MMsINC code: MMs03764596
Type: Ionized
Formula: C11H14N2O4
SMILES:   O1C(C)C(O)C([O-])C1[n+]1cc(ccc1)C(=O)N
InChI:   InChI=1/C11H14N2O4/c1-6-8(14)9(15)11(17-6)13-4-2-3-7(5-13)10(12)16/h2-6,8-9,11,14H,1H3,(H2,12,16)/t6-,8-,9-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -0.41434  SlogP: -0.7542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887419  Sterimol/B1: 2.22175  Sterimol/B2: 4.07412  Sterimol/B3: 4.36491
  Sterimol/B4: 5.31978  Sterimol/L: 13.9695 
 
 Surface and Volume Properties
  Accessible surface: 436.756  Positive charged surface: 286.904  Negative charged surface: 149.852  Volume: 215.375
  Hydrophobic surface: 215.172  Hydrophilic surface: 221.584
 
 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:


MMs03764595
PUBCHEM-ZINC06490947