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FDA-ZINC00001875

 MMsINC code: MMs01724913
Type: Neutral
Formula: C13H11NO5
SMILES:   O1c2c(OC1)cc1N(C=C(C(O)=O)C(=O)c1c2)CC
InChI:   InChI=1/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.233 g/mol  logS: -2.32635  SlogP: 1.4064  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0453372  Sterimol/B1: 2.04818  Sterimol/B2: 2.55978  Sterimol/B3: 3.40407
  Sterimol/B4: 7.86587  Sterimol/L: 13.526 
 
 Surface and Volume Properties
  Accessible surface: 437.647  Positive charged surface: 282.666  Negative charged surface: 154.981  Volume: 223.75
  Hydrophobic surface: 223.886  Hydrophilic surface: 213.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01724914
FDA-ZINC00001875