MMsINC Database Search


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MMsINC code: MMs01469285

Type: Neutral
Formula: C₁₉H₁₉ClO₆

SMILES:

Clc1ccc(OCC(OCC(=O)c2ccc(OC)cc2OC)=O)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.37 kcal/mol

Physical Properties
Molecular Weight: 378.808 g/mol	logS: -4.9382	SlogP: 3.47052	Reactive groups: 1

Topological Properties
Globularity: 0.00541854	Sterimol/B1: 2.37946	Sterimol/B2: 2.51138	Sterimol/B3: 2.96534
Sterimol/B4: 7.43791	Sterimol/L: 21.4855

Surface and Volume Properties
Accessible surface: 663.611	Positive charged surface: 422.332	Negative charged surface: 241.279	Volume: 343.75
Hydrophobic surface: 566.787	Hydrophilic surface: 96.824

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.