MMsINC Database Search


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MMsINC code: MMs00333886

Type: Neutral
Formula: C₁₆H₁₂FNO₂

SMILES:

Fc1ccc(cc1)Cn1cc(c2c1cccc2)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4853 kcal/mol

Physical Properties
Molecular Weight: 269.275 g/mol	logS: -3.60107	SlogP: 3.7933	Reactive groups: 0

Topological Properties
Globularity: 0.131698	Sterimol/B1: 3.01783	Sterimol/B2: 3.02722	Sterimol/B3: 4.36228
Sterimol/B4: 7.90113	Sterimol/L: 12.5012

Surface and Volume Properties
Accessible surface: 476.408	Positive charged surface: 241.171	Negative charged surface: 229.394	Volume: 249.125
Hydrophobic surface: 360.987	Hydrophilic surface: 115.421

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs00333887
ASINEX-ZINC04412588