MMsINC Database Search


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MMsINC code: MMs00501119

Type: Neutral
Formula: C₁₄H₉F₃O₂

SMILES:

Fc1cc(F)ccc1COC(=O)c1ccc(F)cc1

InChI:

InChI=1/C14H9F3O2/c15-11-4-1-9(2-5-11)14(18)19-8-10-3-6-12(16)7-13(10)17/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.587 kcal/mol

Physical Properties
Molecular Weight: 266.218 g/mol	logS: -4.41945	SlogP: 3.7273	Reactive groups: 0

Topological Properties
Globularity: 0.00435734	Sterimol/B1: 2.37411	Sterimol/B2: 2.37599	Sterimol/B3: 3.0493
Sterimol/B4: 5.39873	Sterimol/L: 14.7416

Surface and Volume Properties
Accessible surface: 457.761	Positive charged surface: 201.655	Negative charged surface: 256.106	Volume: 226.25
Hydrophobic surface: 417.64	Hydrophilic surface: 40.121

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.