MMsINC Database Search


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MMsINC code: MMs01695700

Type: Neutral
Formula: C₁₄H₁₂F₃NO

SMILES:

FC(F)(F)c1ccc(Oc2cc(ccc2C)C)nc1

InChI:

InChI=1/C14H12F3NO/c1-9-3-4-10(2)12(7-9)19-13-6-5-11(8-18-13)14(15,16)17/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0922 kcal/mol

Physical Properties
Molecular Weight: 267.25 g/mol	logS: -3.91165	SlogP: 4.82104	Reactive groups: 0

Topological Properties
Globularity: 0.130113	Sterimol/B1: 2.36463	Sterimol/B2: 3.51999	Sterimol/B3: 4.03399
Sterimol/B4: 7.04043	Sterimol/L: 13.4571

Surface and Volume Properties
Accessible surface: 472.338	Positive charged surface: 236.107	Negative charged surface: 236.23	Volume: 236.125
Hydrophobic surface: 362.974	Hydrophilic surface: 109.364

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.