MMsINC Database Search


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MMsINC code: MMs03537899

Type: Neutral
Formula: C₉H₄Cl₂F₆O

SMILES:

Clc1cc(ccc1Cl)C(O)(C(F)(F)F)C(F)(F)F

InChI:

InChI=1/C9H4Cl2F6O/c10-5-2-1-4(3-6(5)11)7(18,8(12,13)14)9(15,16)17/h1-3,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8801 kcal/mol

Physical Properties
Molecular Weight: 313.024 g/mol	logS: -4.79046	SlogP: 5.4569	Reactive groups: 0

Topological Properties
Globularity: 0.205354	Sterimol/B1: 2.7201	Sterimol/B2: 3.76756	Sterimol/B3: 4.00569
Sterimol/B4: 5.51504	Sterimol/L: 11.4649

Surface and Volume Properties
Accessible surface: 401.921	Positive charged surface: 71.0188	Negative charged surface: 330.902	Volume: 197.875
Hydrophobic surface: 204.69	Hydrophilic surface: 197.231

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

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Ions/Tautomers related molecules: no related molecules available.