MMsINC Database Search


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MMsINC code: MMs02703472

Type: Neutral
Formula: C₁₆H₁₀F₃NO₂

SMILES:

FC(F)(F)c1cc2NC(=O)/C(/c2cc1)=C/c1cc(O)ccc1

InChI:

InChI=1/C16H10F3NO2/c17-16(18,19)10-4-5-12-13(15(22)20-14(12)8-10)7-9-2-1-3-11(21)6-9/h1-8,21H,(H,20,22)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8781 kcal/mol

Physical Properties
Molecular Weight: 305.255 g/mol	logS: -4.68728	SlogP: 4.2152	Reactive groups: 0

Topological Properties
Globularity: 0.0633869	Sterimol/B1: 2.20207	Sterimol/B2: 3.38683	Sterimol/B3: 4.31073
Sterimol/B4: 7.42186	Sterimol/L: 13.5684

Surface and Volume Properties
Accessible surface: 484.176	Positive charged surface: 218.209	Negative charged surface: 265.967	Volume: 253.875
Hydrophobic surface: 248.46	Hydrophilic surface: 235.716

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: no related molecules available.