MMsINC Database Search


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MMsINC code: MMs03220378

Type: Neutral
Formula: C₁₆H₁₆BrNO₃

SMILES:

Brc1ccc(OCCOc2ccc(cc2)/C(=N/O)/C)cc1

InChI:

InChI=1/C16H16BrNO3/c1-12(18-19)13-2-6-15(7-3-13)20-10-11-21-16-8-4-14(17)5-9-16/h2-9,19H,10-11H2,1H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4749 kcal/mol

Physical Properties
Molecular Weight: 350.212 g/mol	logS: -4.49786	SlogP: 4.1051	Reactive groups: 0

Topological Properties
Globularity: 0.0485339	Sterimol/B1: 2.46859	Sterimol/B2: 2.60718	Sterimol/B3: 4.39485
Sterimol/B4: 4.61944	Sterimol/L: 19.6508

Surface and Volume Properties
Accessible surface: 581.171	Positive charged surface: 311.495	Negative charged surface: 269.675	Volume: 299.375
Hydrophobic surface: 497.316	Hydrophilic surface: 83.855

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.