MMsINC Database Search


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MMsINC code: MMs00607061

Type: Neutral
Formula: C₁₆H₁₁BrO₃

SMILES:

Brc1ccc(cc1)C=1C(=O)c2c(OC=1C)cc(O)cc2

InChI:

InChI=1/C16H11BrO3/c1-9-15(10-2-4-11(17)5-3-10)16(19)13-7-6-12(18)8-14(13)20-9/h2-8,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.986 kcal/mol

Physical Properties
Molecular Weight: 331.165 g/mol	logS: -5.29388	SlogP: 4.161	Reactive groups: 1

Topological Properties
Globularity: 0.0561095	Sterimol/B1: 2.22811	Sterimol/B2: 2.7168	Sterimol/B3: 3.83934
Sterimol/B4: 6.6219	Sterimol/L: 16.3665

Surface and Volume Properties
Accessible surface: 505.858	Positive charged surface: 230.999	Negative charged surface: 274.859	Volume: 265.5
Hydrophobic surface: 423.195	Hydrophilic surface: 82.663

Pharmacophoric Properties
Hydrogen bond donors: 1	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.