MMsINC Database Search


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MMsINC code: MMs01744165

Type: Neutral
Formula: C₁₈H₁₃ClO₅

SMILES:

Clc1ccc(OC2=COc3c(ccc(OC(=O)C)c3C)C2=O)cc1

InChI:

InChI=1/C18H13ClO5/c1-10-15(23-11(2)20)8-7-14-17(21)16(9-22-18(10)14)24-13-5-3-12(19)4-6-13/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.671 kcal/mol

Physical Properties
Molecular Weight: 344.75 g/mol	logS: -5.54881	SlogP: 4.06922	Reactive groups: 1

Topological Properties
Globularity: 0.0487406	Sterimol/B1: 2.48733	Sterimol/B2: 3.05188	Sterimol/B3: 4.07633
Sterimol/B4: 6.94664	Sterimol/L: 17.8893

Surface and Volume Properties
Accessible surface: 570.394	Positive charged surface: 275.324	Negative charged surface: 295.07	Volume: 299.375
Hydrophobic surface: 491.974	Hydrophilic surface: 78.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.