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MMsINC code: MMs02220483

Type: Ionized
Formula: C₁₉H₁₃NO₄-2

SMILES:

O=C([O-])c1c(n(C)c(-c2ccccc2)c1C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C19H15NO4/c1-20-16(12-8-4-2-5-9-12)14(18(21)22)15(19(23)24)17(20)13-10-6-3-7-11-13/h2-11H,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)=102.752 kcal/mol

Physical Properties
Molecular Weight: 319.316 g/mol	logS: -4.97217	SlogP: 1.4453	Reactive groups: 0

Topological Properties
Globularity: 0.0979149	Sterimol/B1: 2.20113	Sterimol/B2: 2.70446	Sterimol/B3: 4.28697
Sterimol/B4: 7.3499	Sterimol/L: 15.2124

Surface and Volume Properties
Accessible surface: 539.692	Positive charged surface: 259.558	Negative charged surface: 280.134	Volume: 296.875
Hydrophobic surface: 385.265	Hydrophilic surface: 154.427

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02220482
NCID-ZINC01557250