MMsINC Database Search


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MMsINC code: MMs01451262

Type: Neutral
Formula: C₁₉H₂₀ClNO₆

SMILES:

Clc1ccc(NC(=O)C(OC(=O)c2cc(OC)c(OC)c(OC)c2)C)cc1

InChI:

InChI=1/C19H20ClNO6/c1-11(18(22)21-14-7-5-13(20)6-8-14)27-19(23)12-9-15(24-2)17(26-4)16(10-12)25-3/h5-11H,1-4H3,(H,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.337 kcal/mol

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

Topological Properties
Globularity: 0.0481267	Sterimol/B1: 2.08619	Sterimol/B2: 3.00954	Sterimol/B3: 5.74025
Sterimol/B4: 7.78621	Sterimol/L: 19.5098

Surface and Volume Properties
Accessible surface: 677.605	Positive charged surface: 444.145	Negative charged surface: 233.46	Volume: 353.5
Hydrophobic surface: 570.169	Hydrophilic surface: 107.436

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.