MMsINC Database Search


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MMsINC code: MMs00069872

Type: Ionized
Formula: C₁₆H₁₃N₂O₄-

SMILES:

o1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C16H14N2O4/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3237 kcal/mol

Physical Properties
Molecular Weight: 297.29 g/mol	logS: -3.65814	SlogP: 0.85187	Reactive groups: 0

Topological Properties
Globularity: 0.225798	Sterimol/B1: 2.17477	Sterimol/B2: 3.46698	Sterimol/B3: 5.39755
Sterimol/B4: 9.1894	Sterimol/L: 11.7198

Surface and Volume Properties
Accessible surface: 499.832	Positive charged surface: 259.12	Negative charged surface: 238.195	Volume: 270
Hydrophobic surface: 339.169	Hydrophilic surface: 160.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00069871
ASINEX-ZINC00075066