MMsINC Database Search


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MMsINC code: MMs01650657

Type: Neutral
Formula: C₁₆H₁₁F₃O₂

SMILES:

Fc1ccccc1\C=C\C(=O)c1ccccc1OC(F)F

InChI:

InChI=1/C16H11F3O2/c17-13-7-3-1-5-11(13)9-10-14(20)12-6-2-4-8-15(12)21-16(18)19/h1-10,16H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6202 kcal/mol

Physical Properties
Molecular Weight: 292.256 g/mol	logS: -4.39274	SlogP: 4.7431	Reactive groups: 1

Topological Properties
Globularity: 0.00535365	Sterimol/B1: 2.63613	Sterimol/B2: 2.64091	Sterimol/B3: 3.6861
Sterimol/B4: 5.94318	Sterimol/L: 15.0613

Surface and Volume Properties
Accessible surface: 499.559	Positive charged surface: 223.246	Negative charged surface: 276.313	Volume: 254.5
Hydrophobic surface: 389.336	Hydrophilic surface: 110.223

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.