MMsINC Database Search


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MMsINC code: MMs00601375

Type: Neutral
Formula: C₁₅H₁₁BrO₂

SMILES:

Brc1c2c(oc1-c1ccccc1)cccc2OC

InChI:

InChI=1/C15H11BrO2/c1-17-11-8-5-9-12-13(11)14(16)15(18-12)10-6-3-2-4-7-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5384 kcal/mol

Physical Properties
Molecular Weight: 303.155 g/mol	logS: -6.36616	SlogP: 4.8709	Reactive groups: 0

Topological Properties
Globularity: 0.0336986	Sterimol/B1: 2.43337	Sterimol/B2: 2.67184	Sterimol/B3: 3.23318
Sterimol/B4: 6.81259	Sterimol/L: 13.9818

Surface and Volume Properties
Accessible surface: 477.809	Positive charged surface: 260.972	Negative charged surface: 210.864	Volume: 249.75
Hydrophobic surface: 468.654	Hydrophilic surface: 9.155

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.