MMsINC Database Search


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MMsINC code: MMs01493498

Type: Neutral
Formula: C₁₇H₁₄ClF₃N₂O₄

SMILES:

Clc1cc(cnc1NC(=O)COC(=O)CCOc1ccccc1)C(F)(F)F

InChI:

InChI=1/C17H14ClF3N2O4/c18-13-8-11(17(19,20)21)9-22-16(13)23-14(24)10-27-15(25)6-7-26-12-4-2-1-3-5-12/h1-5,8-9H,6-7,10H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4836 kcal/mol

Physical Properties
Molecular Weight: 402.756 g/mol	logS: -4.56574	SlogP: 4.0161	Reactive groups: 1

Topological Properties
Globularity: 0.00510028	Sterimol/B1: 2.37741	Sterimol/B2: 2.81333	Sterimol/B3: 4.36101
Sterimol/B4: 4.9042	Sterimol/L: 22.1626

Surface and Volume Properties
Accessible surface: 651.474	Positive charged surface: 314.258	Negative charged surface: 337.216	Volume: 324.875
Hydrophobic surface: 444.64	Hydrophilic surface: 206.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.