MMsINC Database Search


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MMsINC code: MMs01724836

Type: Ionized
Formula: C₁₆H₁₃N₂O₄-

SMILES:

O1c2c(cc(cc2)C(C)C)C(=O)c2cc(C(=O)[O-])c(nc12)N

InChI:

InChI=1/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1566 kcal/mol

Physical Properties
Molecular Weight: 297.29 g/mol	logS: -4.82611	SlogP: 1.4874	Reactive groups: 0

Topological Properties
Globularity: 0.0328832	Sterimol/B1: 2.38782	Sterimol/B2: 4.20427	Sterimol/B3: 4.68309
Sterimol/B4: 4.90942	Sterimol/L: 16.1173

Surface and Volume Properties
Accessible surface: 504.182	Positive charged surface: 288.906	Negative charged surface: 215.276	Volume: 266.75
Hydrophobic surface: 255.162	Hydrophilic surface: 249.02

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01724835
FDA-ZINC00000928