MMsINC Database Search


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MMsINC code: MMs01076562

Type: Neutral
Formula: C₁₆H₁₃BrO₃

SMILES:

Brc1ccc(cc1)C(=O)COc1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H13BrO3/c1-11(18)12-4-8-15(9-5-12)20-10-16(19)13-2-6-14(17)7-3-13/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2928 kcal/mol

Physical Properties
Molecular Weight: 333.181 g/mol	logS: -4.93717	SlogP: 3.9134	Reactive groups: 0

Topological Properties
Globularity: 0.00539195	Sterimol/B1: 2.37504	Sterimol/B2: 2.37669	Sterimol/B3: 2.69192
Sterimol/B4: 6.28469	Sterimol/L: 17.7921

Surface and Volume Properties
Accessible surface: 544.328	Positive charged surface: 239.314	Negative charged surface: 305.013	Volume: 277.75
Hydrophobic surface: 457.256	Hydrophilic surface: 87.072

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.