MMsINC Database Search


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MMsINC code: MMs00748085

Type: Neutral
Formula: C₁₈H₂₀BrClO₄

SMILES:

Brc1cc(Cl)c(OCCOCCOc2ccc(cc2OC)C)cc1

InChI:

InChI=1/C18H20BrClO4/c1-13-3-5-17(18(11-13)21-2)24-10-8-22-7-9-23-16-6-4-14(19)12-15(16)20/h3-6,11-12H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.11 kcal/mol

Physical Properties
Molecular Weight: 415.711 g/mol	logS: -5.7716	SlogP: 4.89392	Reactive groups: 0

Topological Properties
Globularity: 0.133355	Sterimol/B1: 3.70885	Sterimol/B2: 4.4186	Sterimol/B3: 6.50358
Sterimol/B4: 6.55482	Sterimol/L: 18.2505

Surface and Volume Properties
Accessible surface: 686.162	Positive charged surface: 399.316	Negative charged surface: 286.847	Volume: 350.125
Hydrophobic surface: 669.711	Hydrophilic surface: 16.451

Pharmacophoric Properties
Hydrogen bond donors: 0	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.