MMsINC Database Search


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MMsINC code: MMs00538358

Type: Neutral
Formula: C₁₀H₈ClF₃O₃

SMILES:

ClC(C(OC)=O)(C(F)(F)F)c1ccc(O)cc1

InChI:

InChI=1/C10H8ClF3O3/c1-17-8(16)9(11,10(12,13)14)6-2-4-7(15)5-3-6/h2-5,15H,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4145 kcal/mol

Physical Properties
Molecular Weight: 268.618 g/mol	logS: -3.25293	SlogP: 3.293	Reactive groups: 1

Topological Properties
Globularity: 0.11932	Sterimol/B1: 2.54494	Sterimol/B2: 2.76784	Sterimol/B3: 5.18793
Sterimol/B4: 5.2722	Sterimol/L: 12.9432

Surface and Volume Properties
Accessible surface: 414.784	Positive charged surface: 196.809	Negative charged surface: 217.975	Volume: 201.625
Hydrophobic surface: 211.252	Hydrophilic surface: 203.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.