MMsINC Database Search


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MMsINC code: MMs02699360

Type: Neutral
Formula: C₁₆H₁₂BrNO₂

SMILES:

Brc1ccc(Nc2cc3OC(=O)C=C(c3cc2)C)cc1

InChI:

InChI=1/C16H12BrNO2/c1-10-8-16(19)20-15-9-13(6-7-14(10)15)18-12-4-2-11(17)3-5-12/h2-9,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5962 kcal/mol

Physical Properties
Molecular Weight: 330.181 g/mol	logS: -5.81211	SlogP: 4.515	Reactive groups: 0

Topological Properties
Globularity: 0.0445948	Sterimol/B1: 2.80941	Sterimol/B2: 3.26417	Sterimol/B3: 3.87971
Sterimol/B4: 5.94682	Sterimol/L: 15.6239

Surface and Volume Properties
Accessible surface: 510.715	Positive charged surface: 232.752	Negative charged surface: 277.963	Volume: 270.375
Hydrophobic surface: 424.994	Hydrophilic surface: 85.721

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.