MMsINC Database Search


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MMsINC code: MMs02133577

Type: Neutral
Formula: C₁₃H₁₀F₃NO₂

SMILES:

FC(F)(F)c1cc(Oc2ccc(OC)cc2)ncc1

InChI:

InChI=1/C13H10F3NO2/c1-18-10-2-4-11(5-3-10)19-12-8-9(6-7-17-12)13(14,15)16/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4068 kcal/mol

Physical Properties
Molecular Weight: 269.222 g/mol	logS: -3.32764	SlogP: 4.2128	Reactive groups: 0

Topological Properties
Globularity: 0.0657175	Sterimol/B1: 2.47999	Sterimol/B2: 3.68007	Sterimol/B3: 3.83234
Sterimol/B4: 4.17668	Sterimol/L: 15.4917

Surface and Volume Properties
Accessible surface: 466.236	Positive charged surface: 257.787	Negative charged surface: 208.448	Volume: 223.75
Hydrophobic surface: 345.377	Hydrophilic surface: 120.859

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.