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MMsINC code: MMs02545336

Type: Neutral
Formula: C₁₅H₁₂BrClO₃

SMILES:

Brc1cc(Cl)c(OCc2cc(ccc2)C(OC)=O)cc1

InChI:

InChI=1/C15H12BrClO3/c1-19-15(18)11-4-2-3-10(7-11)9-20-14-6-5-12(16)8-13(14)17/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7586 kcal/mol

Physical Properties
Molecular Weight: 355.615 g/mol	logS: -5.40957	SlogP: 4.7345	Reactive groups: 0

Topological Properties
Globularity: 0.066597	Sterimol/B1: 2.31596	Sterimol/B2: 3.55641	Sterimol/B3: 4.9828
Sterimol/B4: 6.58369	Sterimol/L: 18.1297

Surface and Volume Properties
Accessible surface: 561.559	Positive charged surface: 261.325	Negative charged surface: 300.234	Volume: 283.625
Hydrophobic surface: 516.911	Hydrophilic surface: 44.648

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.