MMsINC Database Search


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MMsINC code: MMs03172912

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9584 kcal/mol

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

Topological Properties
Globularity: 0.172043	Sterimol/B1: 3.97103	Sterimol/B2: 4.33638	Sterimol/B3: 4.74193
Sterimol/B4: 5.02332	Sterimol/L: 13.2405

Surface and Volume Properties
Accessible surface: 480.191	Positive charged surface: 125.281	Negative charged surface: 354.909	Volume: 259.625
Hydrophobic surface: 266.04	Hydrophilic surface: 214.151

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.