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MMsINC code: MMs00098117

Type: Ionized
Formula: C₁₆H₁₁N₂O₄-

SMILES:

O1c2c(cccc2)C(Nc2ccc(cc2)C(=O)[O-])=C(N)C1=O

InChI:

InChI=1/C16H12N2O4/c17-13-14(11-3-1-2-4-12(11)22-16(13)21)18-10-7-5-9(6-8-10)15(19)20/h1-8,18H,17H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.987 kcal/mol

Physical Properties
Molecular Weight: 295.274 g/mol	logS: -4.41411	SlogP: 0.7085	Reactive groups: 0

Topological Properties
Globularity: 0.0949321	Sterimol/B1: 2.43687	Sterimol/B2: 2.91875	Sterimol/B3: 4.4394
Sterimol/B4: 7.95981	Sterimol/L: 14.2635

Surface and Volume Properties
Accessible surface: 498.048	Positive charged surface: 256.502	Negative charged surface: 241.546	Volume: 265.625
Hydrophobic surface: 282.597	Hydrophilic surface: 215.451

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00098116
ASINEX-ZINC00244315