MMsINC Database Search


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MMsINC code: MMs01440085

Type: Neutral
Formula: C₁₆H₁₁Cl₂F₂NO₃

SMILES:

Clc1cc(Cl)ccc1CNC(=O)COC(=O)c1ccc(F)cc1F

InChI:

InChI=1/C16H11Cl2F2NO3/c17-10-2-1-9(13(18)5-10)7-21-15(22)8-24-16(23)12-4-3-11(19)6-14(12)20/h1-6H,7-8H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9721 kcal/mol

Physical Properties
Molecular Weight: 374.17 g/mol	logS: -5.76562	SlogP: 4.0112	Reactive groups: 0

Topological Properties
Globularity: 0.0328915	Sterimol/B1: 2.52236	Sterimol/B2: 3.8007	Sterimol/B3: 4.27845
Sterimol/B4: 5.47205	Sterimol/L: 19.9871

Surface and Volume Properties
Accessible surface: 587.15	Positive charged surface: 248.808	Negative charged surface: 338.341	Volume: 299.875
Hydrophobic surface: 501.148	Hydrophilic surface: 86.002

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.