MMsINC Database Search


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MMsINC code: MMs01689211

Type: Neutral
Formula: C₁₆H₁₂BrNO₂

SMILES:

Brc1ccccc1COC(=O)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C16H12BrNO2/c17-13-7-3-1-6-12(13)10-20-16(19)15-9-11-5-2-4-8-14(11)18-15/h1-9,18H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6539 kcal/mol

Physical Properties
Molecular Weight: 330.181 g/mol	logS: -5.06772	SlogP: 4.5538	Reactive groups: 0

Topological Properties
Globularity: 0.00294636	Sterimol/B1: 2.37366	Sterimol/B2: 2.37645	Sterimol/B3: 4.16414
Sterimol/B4: 5.06113	Sterimol/L: 16.6311

Surface and Volume Properties
Accessible surface: 523.83	Positive charged surface: 229.245	Negative charged surface: 289.021	Volume: 272.125
Hydrophobic surface: 458.54	Hydrophilic surface: 65.29

Pharmacophoric Properties
Hydrogen bond donors: 1	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.