MMsINC Database Search


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MMsINC code: MMs02661479

Type: Neutral
Formula: C₁₅H₁₂BrNO₃

SMILES:

Brc1ccccc1C(Oc1ccc(NC(=O)C)cc1)=O

InChI:

InChI=1/C15H12BrNO3/c1-10(18)17-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)16/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2106 kcal/mol

Physical Properties
Molecular Weight: 334.169 g/mol	logS: -4.79878	SlogP: 3.6267	Reactive groups: 0

Topological Properties
Globularity: 0.051501	Sterimol/B1: 2.79678	Sterimol/B2: 3.91954	Sterimol/B3: 4.39678
Sterimol/B4: 4.74753	Sterimol/L: 17.1522

Surface and Volume Properties
Accessible surface: 525.426	Positive charged surface: 262.442	Negative charged surface: 262.984	Volume: 271.625
Hydrophobic surface: 459.468	Hydrophilic surface: 65.958

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.