MMsINC Database Search


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MMsINC code: MMs00531828

Type: Neutral
Formula: C₁₀H₈ClF₃O₄

SMILES:

Clc1cc(ccc1O)C(O)(C(OC)=O)C(F)(F)F

InChI:

InChI=1/C10H8ClF3O4/c1-18-8(16)9(17,10(12,13)14)5-2-3-7(15)6(11)4-5/h2-4,15,17H,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5708 kcal/mol

Physical Properties
Molecular Weight: 284.617 g/mol	logS: -3.0194	SlogP: 2.6999	Reactive groups: 1

Topological Properties
Globularity: 0.215148	Sterimol/B1: 2.45786	Sterimol/B2: 3.04974	Sterimol/B3: 4.78136
Sterimol/B4: 5.12118	Sterimol/L: 12.5963

Surface and Volume Properties
Accessible surface: 433.762	Positive charged surface: 196.914	Negative charged surface: 236.849	Volume: 208.125
Hydrophobic surface: 245.198	Hydrophilic surface: 188.564

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.