MMsINC Database Search


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MMsINC code: MMs01383408

Type: Neutral
Formula: C₁₉H₁₉ClO₆

SMILES:

Clc1ccc(OC(C(OCC(=O)c2ccc(OC)cc2OC)=O)C)cc1

InChI:

InChI=1/C19H19ClO6/c1-12(26-14-6-4-13(20)5-7-14)19(22)25-11-17(21)16-9-8-15(23-2)10-18(16)24-3/h4-10,12H,11H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.254 kcal/mol

Physical Properties
Molecular Weight: 378.808 g/mol	logS: -5.10494	SlogP: 3.5506	Reactive groups: 0

Topological Properties
Globularity: 0.0232295	Sterimol/B1: 2.35119	Sterimol/B2: 5.03639	Sterimol/B3: 5.23442
Sterimol/B4: 5.25643	Sterimol/L: 21.3822

Surface and Volume Properties
Accessible surface: 657.64	Positive charged surface: 406.147	Negative charged surface: 251.493	Volume: 341.625
Hydrophobic surface: 549.771	Hydrophilic surface: 107.869

Pharmacophoric Properties
Hydrogen bond donors: 0	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.