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MDPI-ZINC03850295

 MMsINC code: MMs02182704
Type: Tautomer
Formula: C14H13NO5
SMILES:   O1C(=O)/C(/N=C1C)=C\c1cc(OC)c(OC(=O)C)cc1
InChI:   InChI=1/C14H13NO5/c1-8-15-11(14(17)19-8)6-10-4-5-12(20-9(2)16)13(7-10)18-3/h4-7H,1-3H3/b11-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.26 g/mol  logS: -3.70037  SlogP: 1.9366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253708  Sterimol/B1: 2.3304  Sterimol/B2: 2.7033  Sterimol/B3: 3.49518
  Sterimol/B4: 6.84968  Sterimol/L: 14.9527 
 
 Surface and Volume Properties
  Accessible surface: 512.281  Positive charged surface: 318.224  Negative charged surface: 194.057  Volume: 249.75
  Hydrophobic surface: 381.592  Hydrophilic surface: 130.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02182703
MDPI-ZINC03850295