MMsINC Database Search


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MMsINC code: MMs03470057

Type: Tautomer
Formula: C₁₇H₁₃FO₄

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)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3285 kcal/mol

Physical Properties
Molecular Weight: 300.285 g/mol	logS: -3.96344	SlogP: 3.12567	Reactive groups: 1

Topological Properties
Globularity: 0.0731926	Sterimol/B1: 2.38735	Sterimol/B2: 4.42936	Sterimol/B3: 4.89067
Sterimol/B4: 5.73523	Sterimol/L: 15.1712

Surface and Volume Properties
Accessible surface: 519.204	Positive charged surface: 276.726	Negative charged surface: 242.478	Volume: 271.5
Hydrophobic surface: 362.991	Hydrophilic surface: 156.213

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:

MMs03470055
PUBCHEM-ZINC05974371