MMsINC Database Search


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MMsINC code: MMs03003867

Type: Neutral
Formula: C₉H₇Cl₂F₃O

SMILES:

ClC(Cl)(C(O)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C9H7Cl2F3O/c10-8(11,9(12,13)14)7(15)6-4-2-1-3-5-6/h1-5,7,15H/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5023 kcal/mol

Physical Properties
Molecular Weight: 259.054 g/mol	logS: -3.82541	SlogP: 4.3915	Reactive groups: 0

Topological Properties
Globularity: 0.112894	Sterimol/B1: 3.40969	Sterimol/B2: 3.55104	Sterimol/B3: 3.58809
Sterimol/B4: 3.77596	Sterimol/L: 11.2452

Surface and Volume Properties
Accessible surface: 377.89	Positive charged surface: 114.14	Negative charged surface: 263.749	Volume: 190
Hydrophobic surface: 173.301	Hydrophilic surface: 204.589

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.