MMsINC Database Search


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MMsINC code: MMs00502107

Type: Ionized
Formula: C₁₅H₁₃N₂O₄-

SMILES:

O(C)c1ccc(cc1N)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H14N2O4/c1-21-13-7-6-9(8-11(13)16)14(18)17-12-5-3-2-4-10(12)15(19)20/h2-8H,16H2,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4185 kcal/mol

Physical Properties
Molecular Weight: 285.279 g/mol	logS: -3.35598	SlogP: 0.8932	Reactive groups: 0

Topological Properties
Globularity: 0.0109041	Sterimol/B1: 2.49331	Sterimol/B2: 2.63589	Sterimol/B3: 3.64095
Sterimol/B4: 6.13367	Sterimol/L: 16.2846

Surface and Volume Properties
Accessible surface: 506.803	Positive charged surface: 307.612	Negative charged surface: 199.191	Volume: 260
Hydrophobic surface: 336.466	Hydrophilic surface: 170.337

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00502106
CHEMBLOCK-ZINC00184789