MMsINC Database Search


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MMsINC code: MMs01735685

Type: Ionized
Formula: C₁₅H₁₃N₂O₄-

SMILES:

O(C)c1ccccc1NC(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4558 kcal/mol

Physical Properties
Molecular Weight: 285.279 g/mol	logS: -3.53228	SlogP: 1.7027	Reactive groups: 0

Topological Properties
Globularity: 0.00273171	Sterimol/B1: 2.388	Sterimol/B2: 2.39065	Sterimol/B3: 2.49829
Sterimol/B4: 7.58444	Sterimol/L: 16.8402

Surface and Volume Properties
Accessible surface: 517.869	Positive charged surface: 298.37	Negative charged surface: 219.499	Volume: 266.875
Hydrophobic surface: 370.799	Hydrophilic surface: 147.07

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

search links for this molecule:

Parent related molecule:

MMs01735684
IBS-ZINC00397450