MMsINC Database Search


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MMsINC code: MMs01834185

Type: Neutral
Formula: C₁₉H₁₄Cl₂O₅

SMILES:

Clc1cc(ccc1Cl)COc1cc2OC(=O)C(CC(O)=O)=C(c2cc1)C

InChI:

InChI=1/C19H14Cl2O5/c1-10-13-4-3-12(25-9-11-2-5-15(20)16(21)6-11)7-17(13)26-19(24)14(10)8-18(22)23/h2-7H,8-9H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9507 kcal/mol

Physical Properties
Molecular Weight: 393.222 g/mol	logS: -6.27561	SlogP: 5.006	Reactive groups: 0

Topological Properties
Globularity: 0.0477722	Sterimol/B1: 2.21778	Sterimol/B2: 3.92175	Sterimol/B3: 4.38108
Sterimol/B4: 6.43825	Sterimol/L: 20.1527

Surface and Volume Properties
Accessible surface: 613.363	Positive charged surface: 280.759	Negative charged surface: 332.603	Volume: 331
Hydrophobic surface: 459.731	Hydrophilic surface: 153.632

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01834186
IBS-ZINC02330144