MMsINC Database Search


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MMsINC code: MMs01328295

Type: Neutral
Formula: C₁₆H₁₁ClF₃NO₃

SMILES:

Clc1cc(F)c(F)cc1C(OCC(=O)NCc1ccc(F)cc1)=O

InChI:

InChI=1/C16H11ClF3NO3/c17-12-6-14(20)13(19)5-11(12)16(23)24-8-15(22)21-7-9-1-3-10(18)4-2-9/h1-6H,7-8H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6987 kcal/mol

Physical Properties
Molecular Weight: 357.715 g/mol	logS: -5.32631	SlogP: 3.4969	Reactive groups: 0

Topological Properties
Globularity: 0.033382	Sterimol/B1: 2.42079	Sterimol/B2: 4.01923	Sterimol/B3: 4.81884
Sterimol/B4: 5.31421	Sterimol/L: 19.087

Surface and Volume Properties
Accessible surface: 575.903	Positive charged surface: 268.22	Negative charged surface: 307.683	Volume: 286.625
Hydrophobic surface: 490.44	Hydrophilic surface: 85.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.