MMsINC Database Search


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MMsINC code: MMs00623043

Type: Neutral
Formula: C₁₅H₁₃BrO₃

SMILES:

Brc1ccc(OCC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C15H13BrO3/c1-18-13-6-2-11(3-7-13)15(17)10-19-14-8-4-12(16)5-9-14/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1584 kcal/mol

Physical Properties
Molecular Weight: 321.17 g/mol	logS: -4.67528	SlogP: 3.7194	Reactive groups: 0

Topological Properties
Globularity: 0.00593005	Sterimol/B1: 2.37508	Sterimol/B2: 2.37663	Sterimol/B3: 2.72838
Sterimol/B4: 6.17013	Sterimol/L: 17.6011

Surface and Volume Properties
Accessible surface: 526.631	Positive charged surface: 264.877	Negative charged surface: 261.754	Volume: 266.375
Hydrophobic surface: 473.556	Hydrophilic surface: 53.075

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.