MMsINC Database Search


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MMsINC code: MMs00073924

Type: Neutral
Formula: C₁₆H₁₁F₂NO₃

SMILES:

Fc1ccc(F)cc1C1CC(=O)Nc2c1cc1OCOc1c2

InChI:

InChI=1/C16H11F2NO3/c17-8-1-2-12(18)10(3-8)9-5-16(20)19-13-6-15-14(4-11(9)13)21-7-22-15/h1-4,6,9H,5,7H2,(H,19,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5902 kcal/mol

Physical Properties
Molecular Weight: 303.264 g/mol	logS: -3.84028	SlogP: 3.1676	Reactive groups: 0

Topological Properties
Globularity: 0.205257	Sterimol/B1: 2.95884	Sterimol/B2: 3.06226	Sterimol/B3: 5.27567
Sterimol/B4: 6.582	Sterimol/L: 12.9361

Surface and Volume Properties
Accessible surface: 470.164	Positive charged surface: 258.155	Negative charged surface: 212.009	Volume: 251.125
Hydrophobic surface: 351.586	Hydrophilic surface: 118.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.