MMsINC Database Search


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MMsINC code: MMs02360767

Type: Ionized
Formula: C₁₆H₁₂NO₄-

SMILES:

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

InChI:

InChI=1/C16H13NO4/c1-10(18)17-14-8-6-12(7-9-14)15(19)11-2-4-13(5-3-11)16(20)21/h2-9H,1H3,(H,17,18)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3868 kcal/mol

Physical Properties
Molecular Weight: 282.275 g/mol	logS: -3.89699	SlogP: 1.2395	Reactive groups: 0

Topological Properties
Globularity: 0.0351031	Sterimol/B1: 2.86226	Sterimol/B2: 2.97619	Sterimol/B3: 3.46045
Sterimol/B4: 5.60909	Sterimol/L: 17.6551

Surface and Volume Properties
Accessible surface: 507.729	Positive charged surface: 246.91	Negative charged surface: 260.819	Volume: 261.125
Hydrophobic surface: 332.417	Hydrophilic surface: 175.312

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02360766
NCID-ZINC01746159