MMsINC Database Search


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MMsINC code: MMs00489898

Type: Ionized
Formula: C₁₆H₁₂NO₄-

SMILES:

O=C([O-])c1cc(NC(=O)\C=C(\O)/c2ccccc2)ccc1

InChI:

InChI=1/C16H13NO4/c18-14(11-5-2-1-3-6-11)10-15(19)17-13-8-4-7-12(9-13)16(20)21/h1-10,18H,(H,17,19)(H,20,21)/p-1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7979 kcal/mol

Physical Properties
Molecular Weight: 282.275 g/mol	logS: -3.76462	SlogP: 1.5877	Reactive groups: 0

Topological Properties
Globularity: 0.0872568	Sterimol/B1: 2.63994	Sterimol/B2: 3.09611	Sterimol/B3: 4.29406
Sterimol/B4: 6.93779	Sterimol/L: 14.094

Surface and Volume Properties
Accessible surface: 518.382	Positive charged surface: 254.162	Negative charged surface: 264.22	Volume: 263.375
Hydrophobic surface: 349.354	Hydrophilic surface: 169.028

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:

MMs00489890
CHEMBLOCK-ZINC00052706