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PUBCHEM-ZINC05523319

 MMsINC code: MMs03296723
Type: Neutral
Formula: C14H14N2O5
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)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.275 g/mol  logS: -2.48696  SlogP: 1.2812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172176  Sterimol/B1: 2.46425  Sterimol/B2: 5.03879  Sterimol/B3: 5.4538
  Sterimol/B4: 5.58795  Sterimol/L: 13.3012 
 
 Surface and Volume Properties
  Accessible surface: 486.567  Positive charged surface: 312.689  Negative charged surface: 173.878  Volume: 254.25
  Hydrophobic surface: 273.884  Hydrophilic surface: 212.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03296724
PUBCHEM-ZINC05523319