MMsINC Database Search


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MMsINC code: MMs00019410

Type: Ionized
Formula: C₁₅H₈NO₄-

SMILES:

O=C1N(c2ccccc2C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C15H9NO4/c17-13-9-5-1-2-6-10(9)14(18)16(13)12-8-4-3-7-11(12)15(19)20/h1-8H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.188 kcal/mol

Physical Properties
Molecular Weight: 266.232 g/mol	logS: -3.98844	SlogP: 0.8507	Reactive groups: 0

Topological Properties
Globularity: 0.0445739	Sterimol/B1: 2.72718	Sterimol/B2: 3.78441	Sterimol/B3: 4.38319
Sterimol/B4: 4.73054	Sterimol/L: 13.7933

Surface and Volume Properties
Accessible surface: 443.526	Positive charged surface: 197.033	Negative charged surface: 246.493	Volume: 233.75
Hydrophobic surface: 309.257	Hydrophilic surface: 134.269

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00019409
ALFAAESAR-ZINC00061491