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MMsINC code: MMs01731324

Type: Neutral
Formula: C₁₅H₁₄N₂O₅

SMILES:

o1c(ccc1\C=N\NC(OCC)=O)-c1cc(ccc1)C(O)=O

InChI:

InChI=1/C15H14N2O5/c1-2-21-15(20)17-16-9-12-6-7-13(22-12)10-4-3-5-11(8-10)14(18)19/h3-9H,2H2,1H3,(H,17,20)(H,18,19)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0413 kcal/mol

Physical Properties
Molecular Weight: 302.286 g/mol	logS: -4.29043	SlogP: 2.7248	Reactive groups: 0

Topological Properties
Globularity: 0.00604813	Sterimol/B1: 2.37477	Sterimol/B2: 2.37572	Sterimol/B3: 3.2975
Sterimol/B4: 9.0933	Sterimol/L: 15.2895

Surface and Volume Properties
Accessible surface: 579.829	Positive charged surface: 355.149	Negative charged surface: 224.679	Volume: 273.875
Hydrophobic surface: 348.756	Hydrophilic surface: 231.073

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

MMs01731325
IBS-ZINC00179187