MMsINC Database Search


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MMsINC code: MMs02548546

Type: Neutral
Formula: C₁₃H₉ClF₂O

SMILES:

Clc1cc(cc(F)c1)C(O)c1ccc(F)cc1

InChI:

InChI=1/C13H9ClF2O/c14-10-5-9(6-12(16)7-10)13(17)8-1-3-11(15)4-2-8/h1-7,13,17H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5279 kcal/mol

Physical Properties
Molecular Weight: 254.663 g/mol	logS: -4.24805	SlogP: 3.7954	Reactive groups: 0

Topological Properties
Globularity: 0.181218	Sterimol/B1: 2.57064	Sterimol/B2: 3.54286	Sterimol/B3: 3.94368
Sterimol/B4: 6.00795	Sterimol/L: 11.9435

Surface and Volume Properties
Accessible surface: 425.323	Positive charged surface: 162.027	Negative charged surface: 263.296	Volume: 218.25
Hydrophobic surface: 386.475	Hydrophilic surface: 38.848

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.