MMsINC Database Search


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MMsINC code: MMs03470336

Type: Ionized
Formula: C₁₇H₁₃O₄-

SMILES:

O=C(\C=C(/O)\C(=O)[O-])c1ccccc1Cc1ccccc1

InChI:

InChI=1/C17H14O4/c18-15(11-16(19)17(20)21)14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9,11,19H,10H2,(H,20,21)/p-1/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6211 kcal/mol

Physical Properties
Molecular Weight: 281.287 g/mol	logS: -4.24236	SlogP: 1.65187	Reactive groups: 1

Topological Properties
Globularity: 0.109885	Sterimol/B1: 2.7079	Sterimol/B2: 3.37422	Sterimol/B3: 4.40695
Sterimol/B4: 6.95507	Sterimol/L: 15.4409

Surface and Volume Properties
Accessible surface: 516.547	Positive charged surface: 251.822	Negative charged surface: 264.725	Volume: 269
Hydrophobic surface: 364.175	Hydrophilic surface: 152.372

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:

MMs03470332
PUBCHEM-ZINC05974621