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FDA-ZINC03782807

 MMsINC code: MMs01725870
Type: Neutral
Formula: C19H17NO7
SMILES:   O1c2c(cc3c(N(CC)C(=CC3=O)C(O)=O)c2CCC)C(=O)C=C1C(O)=O
InChI:   InChI=1/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=253.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.345 g/mol  logS: -5.24292  SlogP: 2.17377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0733675  Sterimol/B1: 1.99084  Sterimol/B2: 2.4739  Sterimol/B3: 4.61143
  Sterimol/B4: 9.67244  Sterimol/L: 15.1402 
 
 Surface and Volume Properties
  Accessible surface: 557.569  Positive charged surface: 323.027  Negative charged surface: 234.542  Volume: 317.875
  Hydrophobic surface: 255.514  Hydrophilic surface: 302.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01725871
FDA-ZINC03782807