MMsINC Database Search


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MMsINC code: MMs00333885

Type: Ionized
Formula: C₁₆H₁₁FNO₂-

SMILES:

Fc1ccccc1Cn1cc(c2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C16H12FNO2/c17-14-7-3-1-5-11(14)9-18-10-13(16(19)20)12-6-2-4-8-15(12)18/h1-8,10H,9H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8176 kcal/mol

Physical Properties
Molecular Weight: 268.267 g/mol	logS: -3.86152	SlogP: 2.4586	Reactive groups: 0

Topological Properties
Globularity: 0.14183	Sterimol/B1: 2.2846	Sterimol/B2: 3.30409	Sterimol/B3: 5.01554
Sterimol/B4: 7.37736	Sterimol/L: 12.5757

Surface and Volume Properties
Accessible surface: 467.468	Positive charged surface: 216.046	Negative charged surface: 245.884	Volume: 248.375
Hydrophobic surface: 353.683	Hydrophilic surface: 113.785

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

MMs00333884
ASINEX-ZINC04412587