MMsINC Database Search


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MMsINC code: MMs00050301

Type: Neutral
Formula: C₁₄H₈ClF₆NO

SMILES:

Clc1cc(cnc1COc1cc(ccc1)C(F)(F)F)C(F)(F)F

InChI:

InChI=1/C14H8ClF6NO/c15-11-5-9(14(19,20)21)6-22-12(11)7-23-10-3-1-2-8(4-10)13(16,17)18/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3917 kcal/mol

Physical Properties
Molecular Weight: 355.665 g/mol	logS: -4.94533	SlogP: 6.241	Reactive groups: 0

Topological Properties
Globularity: 0.0583197	Sterimol/B1: 2.50075	Sterimol/B2: 3.52372	Sterimol/B3: 4.80285
Sterimol/B4: 5.8487	Sterimol/L: 16.0506

Surface and Volume Properties
Accessible surface: 519.22	Positive charged surface: 164.143	Negative charged surface: 355.078	Volume: 258.875
Hydrophobic surface: 289.263	Hydrophilic surface: 229.957

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.