MMsINC Database Search


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MMsINC code: MMs01978081

Type: Neutral
Formula: C₁₆H₁₃BrO₃

SMILES:

Brc1ccc(cc1)C(Oc1ccc(cc1C(=O)C)C)=O

InChI:

InChI=1/C16H13BrO3/c1-10-3-8-15(14(9-10)11(2)18)20-16(19)12-4-6-13(17)7-5-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2507 kcal/mol

Physical Properties
Molecular Weight: 333.181 g/mol	logS: -5.37552	SlogP: 4.17932	Reactive groups: 0

Topological Properties
Globularity: 0.0736001	Sterimol/B1: 3.51437	Sterimol/B2: 3.55867	Sterimol/B3: 3.90892
Sterimol/B4: 6.26567	Sterimol/L: 16.5531

Surface and Volume Properties
Accessible surface: 530.006	Positive charged surface: 246.094	Negative charged surface: 283.912	Volume: 277.375
Hydrophobic surface: 478.981	Hydrophilic surface: 51.025

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.