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MMsINC code: MMs00838580

Type: Ionized
Formula: C₁₈H₁₅N₂O₄-

SMILES:

O(C)c1cc(NC(=O)Cc2c3c([nH]c2C(=O)[O-])cccc3)ccc1

InChI:

InChI=1/C18H16N2O4/c1-24-12-6-4-5-11(9-12)19-16(21)10-14-13-7-2-3-8-15(13)20-17(14)18(22)23/h2-9,20H,10H2,1H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7877 kcal/mol

Physical Properties
Molecular Weight: 323.328 g/mol	logS: -4.13939	SlogP: 1.72117	Reactive groups: 0

Topological Properties
Globularity: 0.0676303	Sterimol/B1: 2.78964	Sterimol/B2: 4.15661	Sterimol/B3: 4.78609
Sterimol/B4: 5.80882	Sterimol/L: 16.6839

Surface and Volume Properties
Accessible surface: 553.013	Positive charged surface: 320.518	Negative charged surface: 227.973	Volume: 297.875
Hydrophobic surface: 424.207	Hydrophilic surface: 128.806

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00838579
CHEMDIV-ZINC00201504