MMsINC Database Search


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MMsINC code: MMs01422060

Type: Neutral
Formula: C₁₆H₁₂Cl₂FNO₃

SMILES:

Clc1cc(Cl)ccc1CNC(=O)COC(=O)c1cc(F)ccc1

InChI:

InChI=1/C16H12Cl2FNO3/c17-12-5-4-11(14(18)7-12)8-20-15(21)9-23-16(22)10-2-1-3-13(19)6-10/h1-7H,8-9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7556 kcal/mol

Physical Properties
Molecular Weight: 356.18 g/mol	logS: -5.47064	SlogP: 3.8721	Reactive groups: 0

Topological Properties
Globularity: 0.0329921	Sterimol/B1: 3.04725	Sterimol/B2: 3.28584	Sterimol/B3: 4.78887
Sterimol/B4: 4.98183	Sterimol/L: 19.7333

Surface and Volume Properties
Accessible surface: 586.148	Positive charged surface: 254.023	Negative charged surface: 332.125	Volume: 297.75
Hydrophobic surface: 496.73	Hydrophilic surface: 89.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.