MMsINC Database Search


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MMsINC code: MMs03071404

Type: Neutral
Formula: C₁₇H₁₂FNO₃

SMILES:

Fc1c2nc(cc(c2ccc1)C(O)=O)-c1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.35 kcal/mol

Physical Properties
Molecular Weight: 297.285 g/mol	logS: -4.68336	SlogP: 3.7477	Reactive groups: 0

Topological Properties
Globularity: 0.00468369	Sterimol/B1: 2.37212	Sterimol/B2: 2.37724	Sterimol/B3: 2.47329
Sterimol/B4: 8.47925	Sterimol/L: 13.7537

Surface and Volume Properties
Accessible surface: 495.411	Positive charged surface: 288.951	Negative charged surface: 194.224	Volume: 266.75
Hydrophobic surface: 388.579	Hydrophilic surface: 106.832

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs03071405
PUBCHEM-ZINC03756765