MMsINC Database Search


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MMsINC code: MMs01324544

Type: Neutral
Formula: C₁₉H₁₅ClF₃NO₃

SMILES:

Clc1cc(C(F)(F)F)c(NC(=O)C(OC(=O)C2CC2)c2ccccc2)cc1

InChI:

InChI=1/C19H15ClF3NO3/c20-13-8-9-15(14(10-13)19(21,22)23)24-17(25)16(11-4-2-1-3-5-11)27-18(26)12-6-7-12/h1-5,8-10,12,16H,6-7H2,(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.651 kcal/mol

Physical Properties
Molecular Weight: 397.78 g/mol	logS: -5.86274	SlogP: 5.3988	Reactive groups: 0

Topological Properties
Globularity: 0.164589	Sterimol/B1: 2.53965	Sterimol/B2: 3.89286	Sterimol/B3: 4.90513
Sterimol/B4: 9.51134	Sterimol/L: 16.7686

Surface and Volume Properties
Accessible surface: 627.122	Positive charged surface: 261.327	Negative charged surface: 365.795	Volume: 334.5
Hydrophobic surface: 446.46	Hydrophilic surface: 180.662

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.