MMsINC Database Search


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MMsINC code: MMs01503707

Type: Neutral
Formula: C₁₈H₁₄BrNO₃

SMILES:

Brc1ccc(cc1)COC(=O)c1nc(oc1C)-c1ccccc1

InChI:

InChI=1/C18H14BrNO3/c1-12-16(20-17(23-12)14-5-3-2-4-6-14)18(21)22-11-13-7-9-15(19)10-8-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2801 kcal/mol

Physical Properties
Molecular Weight: 372.218 g/mol	logS: -6.5914	SlogP: 5.03592	Reactive groups: 0

Topological Properties
Globularity: 0.0461812	Sterimol/B1: 1.969	Sterimol/B2: 3.61661	Sterimol/B3: 3.6202
Sterimol/B4: 9.76769	Sterimol/L: 17.124

Surface and Volume Properties
Accessible surface: 616.201	Positive charged surface: 298.1	Negative charged surface: 318.101	Volume: 312.375
Hydrophobic surface: 550.781	Hydrophilic surface: 65.42

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.