MMsINC Database Search


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MMsINC code: MMs00051508

Type: Neutral
Formula: C₁₈H₁₄F₄O₂

SMILES:

Fc1ccc(cc1)C(O)(C#CC(O)(C(F)(F)F)c1ccccc1)C

InChI:

InChI=1/C18H14F4O2/c1-16(23,13-7-9-15(19)10-8-13)11-12-17(24,18(20,21)22)14-5-3-2-4-6-14/h2-10,23-24H,1H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.322 kcal/mol

Physical Properties
Molecular Weight: 338.3 g/mol	logS: -5.35468	SlogP: 4.52961	Reactive groups: 0

Topological Properties
Globularity: 0.17633	Sterimol/B1: 2.32	Sterimol/B2: 3.47535	Sterimol/B3: 4.83968
Sterimol/B4: 7.24376	Sterimol/L: 13.1472

Surface and Volume Properties
Accessible surface: 537.338	Positive charged surface: 245.746	Negative charged surface: 291.591	Volume: 291.625
Hydrophobic surface: 359.866	Hydrophilic surface: 177.472

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.