MMsINC Database Search


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MMsINC code: MMs02548540

Type: Neutral
Formula: C₁₃H₉ClF₂O

SMILES:

Clc1cc(cc(F)c1)C(O)c1cc(F)ccc1

InChI:

InChI=1/C13H9ClF2O/c14-10-4-9(6-12(16)7-10)13(17)8-2-1-3-11(15)5-8/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)=46.6816 kcal/mol

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

Topological Properties
Globularity: 0.180222	Sterimol/B1: 2.56633	Sterimol/B2: 2.65504	Sterimol/B3: 4.78804
Sterimol/B4: 6.01564	Sterimol/L: 11.7124

Surface and Volume Properties
Accessible surface: 426.917	Positive charged surface: 160.322	Negative charged surface: 266.595	Volume: 215.875
Hydrophobic surface: 388.068	Hydrophilic surface: 38.849

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.