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CHEMBRIDGE-ZINC04991550

 MMsINC code: MMs00823289
Type: Neutral
Formula: C13H11NO4
SMILES:   o1c(ccc1\C=N\c1cc(C(O)=O)c(O)cc1)C
InChI:   InChI=1/C13H11NO4/c1-8-2-4-10(18-8)7-14-9-3-5-12(15)11(6-9)13(16)17/h2-7,15H,1H3,(H,16,17)/b14-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.234 g/mol  logS: -2.98203  SlogP: 2.74242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264113  Sterimol/B1: 2.47704  Sterimol/B2: 3.43005  Sterimol/B3: 3.51702
  Sterimol/B4: 5.65894  Sterimol/L: 15.0576 
 
 Surface and Volume Properties
  Accessible surface: 477.426  Positive charged surface: 279.275  Negative charged surface: 198.151  Volume: 225
  Hydrophobic surface: 312.553  Hydrophilic surface: 164.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00823290
CHEMBRIDGE-ZINC04991550