MMsINC Database Search


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MMsINC code: MMs01469256

Type: Neutral
Formula: C₁₉H₁₉ClO₅

SMILES:

Clc1ccc(OCC(OCc2cc(ccc2OC)C(=O)C)=O)cc1C

InChI:

InChI=1/C19H19ClO5/c1-12-8-16(5-6-17(12)20)24-11-19(22)25-10-15-9-14(13(2)21)4-7-18(15)23-3/h4-9H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7384 kcal/mol

Physical Properties
Molecular Weight: 362.809 g/mol	logS: -4.86874	SlogP: 4.24822	Reactive groups: 1

Topological Properties
Globularity: 0.00712236	Sterimol/B1: 2.40608	Sterimol/B2: 2.51441	Sterimol/B3: 5.0668
Sterimol/B4: 6.65677	Sterimol/L: 18.0225

Surface and Volume Properties
Accessible surface: 645.701	Positive charged surface: 376.777	Negative charged surface: 268.924	Volume: 333.75
Hydrophobic surface: 550.179	Hydrophilic surface: 95.522

Pharmacophoric Properties
Hydrogen bond donors: 0	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.