MMsINC Database Search


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MMsINC code: MMs00491850

Type: Neutral
Formula: C₁₅H₁₁BrO₃

SMILES:

Brc1cc(ccc1)C(Oc1ccc(cc1)C(=O)C)=O

InChI:

InChI=1/C15H11BrO3/c1-10(17)11-5-7-14(8-6-11)19-15(18)12-3-2-4-13(16)9-12/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5015 kcal/mol

Physical Properties
Molecular Weight: 319.154 g/mol	logS: -4.9016	SlogP: 3.8709	Reactive groups: 0

Topological Properties
Globularity: 0.0479875	Sterimol/B1: 2.53509	Sterimol/B2: 3.76209	Sterimol/B3: 4.16229
Sterimol/B4: 4.3601	Sterimol/L: 16.5117

Surface and Volume Properties
Accessible surface: 521.628	Positive charged surface: 226.38	Negative charged surface: 295.249	Volume: 262.625
Hydrophobic surface: 447.859	Hydrophilic surface: 73.769

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.