MMsINC Database Search


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MMsINC code: MMs00073905

Type: Ionized
Formula: C₁₆H₁₅NO₄-2

SMILES:

O=C([O-])CCc1n(CC(=O)[O-])c(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C16H17NO4/c1-11-2-4-12(5-3-11)14-8-6-13(7-9-15(18)19)17(14)10-16(20)21/h2-6,8H,7,9-10H2,1H3,(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7305 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.17366	SlogP: 0.16229	Reactive groups: 0

Topological Properties
Globularity: 0.0943095	Sterimol/B1: 3.43192	Sterimol/B2: 4.00405	Sterimol/B3: 4.45408
Sterimol/B4: 5.04361	Sterimol/L: 15.5811

Surface and Volume Properties
Accessible surface: 519.399	Positive charged surface: 266.752	Negative charged surface: 252.646	Volume: 270.875
Hydrophobic surface: 345.044	Hydrophilic surface: 174.355

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs00073904
ASINEX-ZINC00094774