MMsINC Database Search


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MMsINC code: MMs01775495

Type: Neutral
Formula: C₁₉H₁₆Br₂O₄

SMILES:

Brc1cc2oc(C)c(c2cc1OCc1cc(Br)ccc1)C(OCC)=O

InChI:

InChI=1/C19H16Br2O4/c1-3-23-19(22)18-11(2)25-16-9-15(21)17(8-14(16)18)24-10-12-5-4-6-13(20)7-12/h4-9H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1302 kcal/mol

Physical Properties
Molecular Weight: 468.141 g/mol	logS: -7.8516	SlogP: 6.28832	Reactive groups: 0

Topological Properties
Globularity: 0.0669889	Sterimol/B1: 2.48731	Sterimol/B2: 2.70856	Sterimol/B3: 5.67145
Sterimol/B4: 10.1852	Sterimol/L: 16.3397

Surface and Volume Properties
Accessible surface: 676.805	Positive charged surface: 298.733	Negative charged surface: 372.372	Volume: 356.5
Hydrophobic surface: 605.908	Hydrophilic surface: 70.897

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.