MMsINC Database Search


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MMsINC code: MMs00846264

Type: Ionized
Formula: C₁₆H₁₂NO₄-

SMILES:

O(C=C)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C16H13NO4/c1-2-21-12-9-7-11(8-10-12)17-15(18)13-5-3-4-6-14(13)16(19)20/h2-10H,1H2,(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)=45.8581 kcal/mol

Physical Properties
Molecular Weight: 282.275 g/mol	logS: -3.80655	SlogP: 1.8247	Reactive groups: 1

Topological Properties
Globularity: 0.0184066	Sterimol/B1: 2.43407	Sterimol/B2: 3.44082	Sterimol/B3: 4.06484
Sterimol/B4: 4.74488	Sterimol/L: 17.4877

Surface and Volume Properties
Accessible surface: 517.158	Positive charged surface: 248.596	Negative charged surface: 268.561	Volume: 261.25
Hydrophobic surface: 377.98	Hydrophilic surface: 139.178

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00846263
CHEMDIV-ZINC00249705