MMsINC Database Search


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MMsINC code: MMs02264500

Type: Neutral
Formula: C₁₆H₁₂BrNO

SMILES:

Brc1ccc(cc1)Cc1nccc2c1cc(O)cc2

InChI:

InChI=1/C16H12BrNO/c17-13-4-1-11(2-5-13)9-16-15-10-14(19)6-3-12(15)7-8-18-16/h1-8,10,19H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4233 kcal/mol

Physical Properties
Molecular Weight: 314.182 g/mol	logS: -4.68891	SlogP: 4.29367	Reactive groups: 0

Topological Properties
Globularity: 0.14071	Sterimol/B1: 3.44253	Sterimol/B2: 4.57499	Sterimol/B3: 4.71944
Sterimol/B4: 5.90781	Sterimol/L: 13.2401

Surface and Volume Properties
Accessible surface: 489.787	Positive charged surface: 246.707	Negative charged surface: 233.99	Volume: 264.125
Hydrophobic surface: 431.241	Hydrophilic surface: 58.546

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.