MMsINC Database Search


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MMsINC code: MMs00636601

Type: Neutral
Formula: C₁₉H₁₄BrClO₅

SMILES:

Brc1cc2oc(C)c(c2cc1OCC(=O)c1ccc(Cl)cc1)C(OC)=O

InChI:

InChI=1/C19H14BrClO5/c1-10-18(19(23)24-2)13-7-17(14(20)8-16(13)26-10)25-9-15(22)11-3-5-12(21)6-4-11/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7497 kcal/mol

Physical Properties
Molecular Weight: 437.673 g/mol	logS: -7.49964	SlogP: 5.20542	Reactive groups: 0

Topological Properties
Globularity: 0.0148214	Sterimol/B1: 2.90293	Sterimol/B2: 3.30707	Sterimol/B3: 5.33075
Sterimol/B4: 7.72868	Sterimol/L: 17.3657

Surface and Volume Properties
Accessible surface: 656.559	Positive charged surface: 298.583	Negative charged surface: 352.441	Volume: 344.375
Hydrophobic surface: 573.123	Hydrophilic surface: 83.436

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.