MMsINC Database Search


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MMsINC code: MMs00078251

Type: Neutral
Formula: C₁₇H₁₂FNO₃

SMILES:

Fc1ccccc1C(=O)n1cc(c2c1cccc2)C(OC)=O

InChI:

InChI=1/C17H12FNO3/c1-22-17(21)13-10-19(15-9-5-3-6-11(13)15)16(20)12-7-2-4-8-14(12)18/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9796 kcal/mol

Physical Properties
Molecular Weight: 297.285 g/mol	logS: -4.40071	SlogP: 3.2555	Reactive groups: 0

Topological Properties
Globularity: 0.117548	Sterimol/B1: 2.55426	Sterimol/B2: 4.06975	Sterimol/B3: 4.58952
Sterimol/B4: 8.40001	Sterimol/L: 14.4098

Surface and Volume Properties
Accessible surface: 512.208	Positive charged surface: 279.43	Negative charged surface: 228.424	Volume: 270.625
Hydrophobic surface: 433.533	Hydrophilic surface: 78.675

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.