MMsINC Database Search


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MMsINC code: MMs02706554

Type: Neutral
Formula: C₁₅H₁₄BrNO₂

SMILES:

Brc1cc(NC(=O)c2ccc(cc2)C)ccc1OC

InChI:

InChI=1/C15H14BrNO2/c1-10-3-5-11(6-4-10)15(18)17-12-7-8-14(19-2)13(16)9-12/h3-9H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8352 kcal/mol

Physical Properties
Molecular Weight: 320.186 g/mol	logS: -4.96956	SlogP: 4.01842	Reactive groups: 0

Topological Properties
Globularity: 0.0148233	Sterimol/B1: 2.77195	Sterimol/B2: 3.12344	Sterimol/B3: 3.19835
Sterimol/B4: 5.67614	Sterimol/L: 17.3562

Surface and Volume Properties
Accessible surface: 530.183	Positive charged surface: 283.682	Negative charged surface: 246.501	Volume: 269.875
Hydrophobic surface: 489.603	Hydrophilic surface: 40.58

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.