MMsINC Database Search


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MMsINC code: MMs01410541

Type: Neutral
Formula: C₁₅H₁₀ClF₃N₂O₃

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C15H10ClF3N2O3/c16-11-4-5-12(20-7-11)21-13(22)8-24-14(23)9-2-1-3-10(6-9)15(17,18)19/h1-7H,8H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4426 kcal/mol

Physical Properties
Molecular Weight: 358.703 g/mol	logS: -4.607	SlogP: 3.8608	Reactive groups: 0

Topological Properties
Globularity: 0.00571452	Sterimol/B1: 2.35703	Sterimol/B2: 2.56065	Sterimol/B3: 2.69209
Sterimol/B4: 5.98191	Sterimol/L: 19.1049

Surface and Volume Properties
Accessible surface: 567.331	Positive charged surface: 245.533	Negative charged surface: 321.799	Volume: 283.25
Hydrophobic surface: 364.661	Hydrophilic surface: 202.67

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.