MMsINC Database Search


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MMsINC code: MMs01410943

Type: Neutral
Formula: C₁₉H₂₀ClNO₆

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2ccc(OC)cc2OC)C)c(OC)cc1

InChI:

InChI=1/C19H20ClNO6/c1-11(18(22)21-15-9-12(20)5-8-16(15)25-3)27-19(23)14-7-6-13(24-2)10-17(14)26-4/h5-11H,1-4H3,(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.822 kcal/mol

Physical Properties
Molecular Weight: 393.823 g/mol	logS: -4.97568	SlogP: 3.5498	Reactive groups: 0

Topological Properties
Globularity: 0.0411238	Sterimol/B1: 2.32238	Sterimol/B2: 3.56351	Sterimol/B3: 5.41439
Sterimol/B4: 7.97764	Sterimol/L: 18.2855

Surface and Volume Properties
Accessible surface: 672.776	Positive charged surface: 451.154	Negative charged surface: 221.622	Volume: 355.875
Hydrophobic surface: 573.487	Hydrophilic surface: 99.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.