MMsINC Database Search


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MMsINC code: MMs01415815

Type: Neutral
Formula: C₁₆H₁₂ClF₂NO₄

SMILES:

Clc1ccccc1NC(=O)COC(=O)c1cc(OC(F)F)ccc1

InChI:

InChI=1/C16H12ClF2NO4/c17-12-6-1-2-7-13(12)20-14(21)9-23-15(22)10-4-3-5-11(8-10)24-16(18)19/h1-8,16H,9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4097 kcal/mol

Physical Properties
Molecular Weight: 355.724 g/mol	logS: -4.63158	SlogP: 4.1568	Reactive groups: 0

Topological Properties
Globularity: 0.00959669	Sterimol/B1: 2.23388	Sterimol/B2: 2.51966	Sterimol/B3: 3.3037
Sterimol/B4: 6.36349	Sterimol/L: 19.1426

Surface and Volume Properties
Accessible surface: 572.871	Positive charged surface: 272.416	Negative charged surface: 300.456	Volume: 292
Hydrophobic surface: 409.324	Hydrophilic surface: 163.547

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.