MMsINC Database Search


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MMsINC code: MMs00066347

Type: Neutral
Formula: C₁₇H₁₂FNO₂

SMILES:

Fc1ccccc1C=1OC(=O)/C(/N=1)=C/c1ccccc1C

InChI:

InChI=1/C17H12FNO2/c1-11-6-2-3-7-12(11)10-15-17(20)21-16(19-15)13-8-4-5-9-14(13)18/h2-10H,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5633 kcal/mol

Physical Properties
Molecular Weight: 281.286 g/mol	logS: -5.82591	SlogP: 3.47862	Reactive groups: 0

Topological Properties
Globularity: 0.00773983	Sterimol/B1: 2.53867	Sterimol/B2: 2.72993	Sterimol/B3: 4.54878
Sterimol/B4: 6.07032	Sterimol/L: 14.9073

Surface and Volume Properties
Accessible surface: 493.095	Positive charged surface: 260.087	Negative charged surface: 233.007	Volume: 261.75
Hydrophobic surface: 413.909	Hydrophilic surface: 79.186

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.