MMsINC Database Search


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MMsINC code: MMs02676490

Type: Neutral
Formula: C₁₃H₁₁BrO

SMILES:

Brc1ccc(cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C13H11BrO/c1-15-13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6969 kcal/mol

Physical Properties
Molecular Weight: 263.134 g/mol	logS: -4.95203	SlogP: 4.1247	Reactive groups: 0

Topological Properties
Globularity: 0.00563599	Sterimol/B1: 2.37432	Sterimol/B2: 2.3748	Sterimol/B3: 3.45627
Sterimol/B4: 4.59778	Sterimol/L: 15.6993

Surface and Volume Properties
Accessible surface: 446.384	Positive charged surface: 205.935	Negative charged surface: 228.795	Volume: 222.625
Hydrophobic surface: 435.992	Hydrophilic surface: 10.392

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.