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MMsINC code: MMs00831509

Type: Ionized
Formula: C₁₉H₁₃N₂O₄-

SMILES:

O=C1N(C(Cc2c3c([nH]c2)cccc3)C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C19H14N2O4/c22-17-13-6-1-2-7-14(13)18(23)21(17)16(19(24)25)9-11-10-20-15-8-4-3-5-12(11)15/h1-8,10,16,20H,9H2,(H,24,25)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1394 kcal/mol

Physical Properties
Molecular Weight: 333.323 g/mol	logS: -4.31029	SlogP: 1.12507	Reactive groups: 0

Topological Properties
Globularity: 0.256031	Sterimol/B1: 2.75246	Sterimol/B2: 3.73776	Sterimol/B3: 5.88317
Sterimol/B4: 7.29008	Sterimol/L: 13.0455

Surface and Volume Properties
Accessible surface: 536.672	Positive charged surface: 266.081	Negative charged surface: 267.995	Volume: 301.125
Hydrophobic surface: 366.158	Hydrophilic surface: 170.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00831508
CHEMDIV-ZINC00084617