MMsINC Database Search


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MMsINC code: MMs02694700

Type: Neutral
Formula: C₁₆H₁₅BrO₃

SMILES:

Brc1cc(ccc1OC)C(Oc1c(cccc1C)C)=O

InChI:

InChI=1/C16H15BrO3/c1-10-5-4-6-11(2)15(10)20-16(18)12-7-8-14(19-3)13(17)9-12/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0057 kcal/mol

Physical Properties
Molecular Weight: 335.197 g/mol	logS: -4.96065	SlogP: 4.29374	Reactive groups: 0

Topological Properties
Globularity: 0.0795393	Sterimol/B1: 2.2434	Sterimol/B2: 3.93578	Sterimol/B3: 5.17197
Sterimol/B4: 7.25886	Sterimol/L: 16.3153

Surface and Volume Properties
Accessible surface: 538.382	Positive charged surface: 289.084	Negative charged surface: 249.298	Volume: 285.625
Hydrophobic surface: 516.259	Hydrophilic surface: 22.123

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.