MMsINC Database Search


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MMsINC code: MMs00610424

Type: Neutral
Formula: C₁₆H₁₆ClNO₄

SMILES:

Clc1ccc(NC(=O)c2cc(OC)c(OC)cc2OC)cc1

InChI:

InChI=1/C16H16ClNO4/c1-20-13-9-15(22-3)14(21-2)8-12(13)16(19)18-11-6-4-10(17)5-7-11/h4-9H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.748 kcal/mol

Physical Properties
Molecular Weight: 321.76 g/mol	logS: -4.2403	SlogP: 3.6181	Reactive groups: 0

Topological Properties
Globularity: 0.0241963	Sterimol/B1: 2.47915	Sterimol/B2: 2.53709	Sterimol/B3: 2.97898
Sterimol/B4: 9.70247	Sterimol/L: 17.5772

Surface and Volume Properties
Accessible surface: 559.059	Positive charged surface: 376.249	Negative charged surface: 182.81	Volume: 290.875
Hydrophobic surface: 507.743	Hydrophilic surface: 51.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.