MMsINC Database Search


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MMsINC code: MMs00088978

Type: Neutral
Formula: C₁₄H₁₂BrNO₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C14H12BrNO2/c1-18-13-8-3-2-7-12(13)16-14(17)10-5-4-6-11(15)9-10/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1879 kcal/mol

Physical Properties
Molecular Weight: 306.159 g/mol	logS: -4.49564	SlogP: 3.71	Reactive groups: 0

Topological Properties
Globularity: 0.0190474	Sterimol/B1: 2.35969	Sterimol/B2: 2.77893	Sterimol/B3: 3.52937
Sterimol/B4: 7.40516	Sterimol/L: 13.9386

Surface and Volume Properties
Accessible surface: 488.401	Positive charged surface: 251.91	Negative charged surface: 236.491	Volume: 253.125
Hydrophobic surface: 448.885	Hydrophilic surface: 39.516

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.