MMsINC Database Search


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MMsINC code: MMs01412289

Type: Neutral
Formula: C₁₆H₁₃ClFNO₄

SMILES:

Clc1cc(NC(=O)COC(=O)COc2ccccc2)ccc1F

InChI:

InChI=1/C16H13ClFNO4/c17-13-8-11(6-7-14(13)18)19-15(20)9-23-16(21)10-22-12-4-2-1-3-5-12/h1-8H,9-10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3156 kcal/mol

Physical Properties
Molecular Weight: 337.734 g/mol	logS: -4.86913	SlogP: 3.0398	Reactive groups: 1

Topological Properties
Globularity: 0.0102917	Sterimol/B1: 2.94885	Sterimol/B2: 3.1876	Sterimol/B3: 3.33884
Sterimol/B4: 4.80591	Sterimol/L: 20.2155

Surface and Volume Properties
Accessible surface: 585.873	Positive charged surface: 294.05	Negative charged surface: 291.824	Volume: 288.125
Hydrophobic surface: 485.579	Hydrophilic surface: 100.294

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.