MMsINC Database Search


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MMsINC code: MMs00627118

Type: Neutral
Formula: C₁₈H₁₂F₃NO₂

SMILES:

FC(F)(F)c1ccc(Oc2cc(Oc3ccccc3)ccc2)nc1

InChI:

InChI=1/C18H12F3NO2/c19-18(20,21)13-9-10-17(22-12-13)24-16-8-4-7-15(11-16)23-14-5-2-1-3-6-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3303 kcal/mol

Physical Properties
Molecular Weight: 331.293 g/mol	logS: -5.05997	SlogP: 5.9965	Reactive groups: 0

Topological Properties
Globularity: 0.10138	Sterimol/B1: 2.40802	Sterimol/B2: 3.08696	Sterimol/B3: 4.20675
Sterimol/B4: 7.77378	Sterimol/L: 14.2826

Surface and Volume Properties
Accessible surface: 544.169	Positive charged surface: 263.115	Negative charged surface: 281.054	Volume: 286.375
Hydrophobic surface: 433.782	Hydrophilic surface: 110.387

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.