MMsINC Database Search


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MMsINC code: MMs01624806

Type: Neutral
Formula: C₁₆H₁₆ClNO₄

SMILES:

Clc1ccccc1C(=O)Nc1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C16H16ClNO4/c1-20-13-8-10(9-14(21-2)15(13)22-3)18-16(19)11-6-4-5-7-12(11)17/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)=115.075 kcal/mol

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

Topological Properties
Globularity: 0.0369309	Sterimol/B1: 2.46414	Sterimol/B2: 2.84748	Sterimol/B3: 3.64334
Sterimol/B4: 9.18709	Sterimol/L: 16.282

Surface and Volume Properties
Accessible surface: 557.246	Positive charged surface: 383.361	Negative charged surface: 173.885	Volume: 290.875
Hydrophobic surface: 512.095	Hydrophilic surface: 45.151

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.