MMsINC Database Search


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MMsINC code: MMs03470058

Type: Ionized
Formula: C₁₇H₁₂FO₄-

SMILES:

Fc1ccccc1Cc1cc(ccc1)C(=O)\C=C(/O)\C(=O)[O-]

InChI:

InChI=1/C17H13FO4/c18-14-7-2-1-5-12(14)8-11-4-3-6-13(9-11)15(19)10-16(20)17(21)22/h1-7,9-10,20H,8H2,(H,21,22)/p-1/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0636 kcal/mol

Physical Properties
Molecular Weight: 299.277 g/mol	logS: -4.22389	SlogP: 1.79097	Reactive groups: 1

Topological Properties
Globularity: 0.0976899	Sterimol/B1: 2.75178	Sterimol/B2: 4.50037	Sterimol/B3: 5.23451
Sterimol/B4: 5.50205	Sterimol/L: 15.5814

Surface and Volume Properties
Accessible surface: 521.766	Positive charged surface: 241.816	Negative charged surface: 279.95	Volume: 272.5
Hydrophobic surface: 359.404	Hydrophilic surface: 162.362

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:

MMs03470055
PUBCHEM-ZINC05974371