MMsINC Database Search


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MMsINC code: MMs00075969

Type: Ionized
Formula: C₁₉H₁₃NO₄-2

SMILES:

O=C([O-])c1c2cc(ccc2nc(-c2ccccc2)c1CC(=O)[O-])C

InChI:

InChI=1/C19H15NO4/c1-11-7-8-15-13(9-11)17(19(23)24)14(10-16(21)22)18(20-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8299 kcal/mol

Physical Properties
Molecular Weight: 319.316 g/mol	logS: -5.36369	SlogP: 0.86609	Reactive groups: 0

Topological Properties
Globularity: 0.0786092	Sterimol/B1: 3.75672	Sterimol/B2: 4.06463	Sterimol/B3: 4.13032
Sterimol/B4: 5.68465	Sterimol/L: 15.0614

Surface and Volume Properties
Accessible surface: 530.122	Positive charged surface: 249.306	Negative charged surface: 275.151	Volume: 294.875
Hydrophobic surface: 374.819	Hydrophilic surface: 155.303

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00075968
ASINEX-ZINC00106294