MMsINC Database Search


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MMsINC code: MMs03518154

Type: Ionized
Formula: C₂₄H₁₅FNO₂-

SMILES:

Fc1cc2c(nc(cc2C(=O)[O-])-c2ccc(cc2)\C=C/c2ccccc2)cc1

InChI:

InChI=1/C24H16FNO2/c25-19-12-13-22-20(14-19)21(24(27)28)15-23(26-22)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-15H,(H,27,28)/p-1/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0514 kcal/mol

Physical Properties
Molecular Weight: 368.387 g/mol	logS: -7.76761	SlogP: 4.5748	Reactive groups: 0

Topological Properties
Globularity: 0.0561228	Sterimol/B1: 2.99713	Sterimol/B2: 3.22938	Sterimol/B3: 4.56317
Sterimol/B4: 7.32941	Sterimol/L: 16.8692

Surface and Volume Properties
Accessible surface: 621.675	Positive charged surface: 307.433	Negative charged surface: 305.522	Volume: 351.25
Hydrophobic surface: 523.5	Hydrophilic surface: 98.175

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03518153
PUBCHEM-ZINC06060634