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PUBCHEM-ZINC05523456

 MMsINC code: MMs03296750
Type: Ionized
Formula: C14H13N2O5-
SMILES:   O=C1NC(C(C(OC)=O)=C(N1)C)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C14H14N2O5/c1-7-10(13(19)21-2)11(16-14(20)15-7)8-3-5-9(6-4-8)12(17)18/h3-6,11H,1-2H3,(H,17,18)(H2,15,16,20)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.35372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.267 g/mol  logS: -2.74741  SlogP: -0.0535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173977  Sterimol/B1: 2.74306  Sterimol/B2: 4.78819  Sterimol/B3: 5.27915
  Sterimol/B4: 5.66368  Sterimol/L: 13.9405 
 
 Surface and Volume Properties
  Accessible surface: 493.536  Positive charged surface: 284.447  Negative charged surface: 209.089  Volume: 255.5
  Hydrophobic surface: 282.149  Hydrophilic surface: 211.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03296749
PUBCHEM-ZINC05523456