MMsINC Database Search


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MMsINC code: MMs00646712

Type: Neutral
Formula: C₁₇H₁₅ClF₃NO₃

SMILES:

Clc1ccc(NC(=O)COc2ccccc2OCC)cc1C(F)(F)F

InChI:

InChI=1/C17H15ClF3NO3/c1-2-24-14-5-3-4-6-15(14)25-10-16(23)22-11-7-8-13(18)12(9-11)17(19,20)21/h3-9H,2,10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.057 kcal/mol

Physical Properties
Molecular Weight: 373.758 g/mol	logS: -5.60012	SlogP: 5.0865	Reactive groups: 0

Topological Properties
Globularity: 0.023058	Sterimol/B1: 2.03053	Sterimol/B2: 3.10521	Sterimol/B3: 3.35885
Sterimol/B4: 8.89021	Sterimol/L: 16.9699

Surface and Volume Properties
Accessible surface: 611.148	Positive charged surface: 299.556	Negative charged surface: 311.592	Volume: 310.25
Hydrophobic surface: 432.489	Hydrophilic surface: 178.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.