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MMsINC code: MMs01062036

Type: Neutral
Formula: C₁₉H₁₄N₂O₅

SMILES:

O1c2c(C=C(c3[nH]c4cc(ccc4n3)C(O)=O)C1=O)cccc2OCC

InChI:

InChI=1/C19H14N2O5/c1-2-25-15-5-3-4-10-8-12(19(24)26-16(10)15)17-20-13-7-6-11(18(22)23)9-14(13)21-17/h3-9H,2H2,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5641 kcal/mol

Physical Properties
Molecular Weight: 350.33 g/mol	logS: -5.147	SlogP: 3.1194	Reactive groups: 0

Topological Properties
Globularity: 0.00447157	Sterimol/B1: 2.08403	Sterimol/B2: 2.42921	Sterimol/B3: 2.66119
Sterimol/B4: 7.44501	Sterimol/L: 19.8962

Surface and Volume Properties
Accessible surface: 595.36	Positive charged surface: 350.396	Negative charged surface: 244.965	Volume: 310.625
Hydrophobic surface: 385.322	Hydrophilic surface: 210.038

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

MMs01062037
CHEMDIV-ZINC06917836