MMsINC Database Search


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MMsINC code: MMs00748132

Type: Neutral
Formula: C₁₆H₁₆BrClO₃

SMILES:

Brc1cc(Cl)c(OCCOc2ccc(cc2OC)C)cc1

InChI:

InChI=1/C16H16BrClO3/c1-11-3-5-15(16(9-11)19-2)21-8-7-20-14-6-4-12(17)10-13(14)18/h3-6,9-10H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6424 kcal/mol

Physical Properties
Molecular Weight: 371.658 g/mol	logS: -5.62896	SlogP: 4.87732	Reactive groups: 0

Topological Properties
Globularity: 0.0497367	Sterimol/B1: 3.5015	Sterimol/B2: 3.5873	Sterimol/B3: 4.11011
Sterimol/B4: 5.98956	Sterimol/L: 18.2709

Surface and Volume Properties
Accessible surface: 596.289	Positive charged surface: 316.223	Negative charged surface: 280.067	Volume: 307.875
Hydrophobic surface: 583.213	Hydrophilic surface: 13.076

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.