MMsINC Database Search


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MMsINC code: MMs01638830

Type: Neutral
Formula: C₁₆H₁₃BrO₃

SMILES:

Brc1ccc(cc1)C(=O)\C=C\c1cc(O)c(OC)cc1

InChI:

InChI=1/C16H13BrO3/c1-20-16-9-3-11(10-15(16)19)2-8-14(18)12-4-6-13(17)7-5-12/h2-10,19H,1H3/b8-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.828 kcal/mol

Physical Properties
Molecular Weight: 333.181 g/mol	logS: -4.74233	SlogP: 4.0594	Reactive groups: 1

Topological Properties
Globularity: 0.00405549	Sterimol/B1: 2.36241	Sterimol/B2: 2.38724	Sterimol/B3: 2.54868
Sterimol/B4: 6.43466	Sterimol/L: 17.2371

Surface and Volume Properties
Accessible surface: 546.138	Positive charged surface: 263.908	Negative charged surface: 282.231	Volume: 276.625
Hydrophobic surface: 452.634	Hydrophilic surface: 93.504

Pharmacophoric Properties
Hydrogen bond donors: 1	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.