MMsINC Database Search


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MMsINC code: MMs03469599

Type: Tautomer
Formula: C₁₇H₁₃FO₄

SMILES:

Fc1cc(ccc1)Cc1cc(ccc1)C(=O)\C=C(\O)/C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9699 kcal/mol

Physical Properties
Molecular Weight: 300.285 g/mol	logS: -4.27689	SlogP: 3.12567	Reactive groups: 1

Topological Properties
Globularity: 0.0749598	Sterimol/B1: 2.44914	Sterimol/B2: 3.05218	Sterimol/B3: 4.24711
Sterimol/B4: 7.75666	Sterimol/L: 15.2577

Surface and Volume Properties
Accessible surface: 524.903	Positive charged surface: 271.907	Negative charged surface: 252.996	Volume: 272.875
Hydrophobic surface: 369.527	Hydrophilic surface: 155.376

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs03469597
PUBCHEM-ZINC05974017