MMsINC Database Search


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MMsINC code: MMs02713155

Type: Neutral
Formula: C₁₆H₁₅ClF₃NO₂

SMILES:

Clc1ccc(cc1NC(=O)CCc1oc(cc1)CC)C(F)(F)F

InChI:

InChI=1/C16H15ClF3NO2/c1-2-11-4-5-12(23-11)6-8-15(22)21-14-9-10(16(18,19)20)3-7-13(14)17/h3-5,7,9H,2,6,8H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3751 kcal/mol

Physical Properties
Molecular Weight: 345.748 g/mol	logS: -5.35583	SlogP: 5.39694	Reactive groups: 0

Topological Properties
Globularity: 0.0376867	Sterimol/B1: 3.04624	Sterimol/B2: 3.32866	Sterimol/B3: 4.27548
Sterimol/B4: 6.80141	Sterimol/L: 17.5737

Surface and Volume Properties
Accessible surface: 577.891	Positive charged surface: 282.171	Negative charged surface: 295.72	Volume: 291.125
Hydrophobic surface: 409.382	Hydrophilic surface: 168.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.