MMsINC Database Search


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MMsINC code: MMs03172913

Type: Neutral
Formula: C₁₅H₉ClF₆O

SMILES:

Clc1ccc(cc1)C(O)c1cc(ccc1C(F)(F)F)C(F)(F)F

InChI:

InChI=1/C15H9ClF6O/c16-10-4-1-8(2-5-10)13(23)11-7-9(14(17,18)19)3-6-12(11)15(20,21)22/h1-7,13,23H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8579 kcal/mol

Physical Properties
Molecular Weight: 354.677 g/mol	logS: -5.77119	SlogP: 6.1778	Reactive groups: 0

Topological Properties
Globularity: 0.171347	Sterimol/B1: 4.00992	Sterimol/B2: 4.30549	Sterimol/B3: 4.71312
Sterimol/B4: 5.08474	Sterimol/L: 13.5997

Surface and Volume Properties
Accessible surface: 480.523	Positive charged surface: 127.023	Negative charged surface: 353.5	Volume: 260.25
Hydrophobic surface: 265.076	Hydrophilic surface: 215.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.