MMsINC Database Search


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MMsINC code: MMs00672466

Type: Neutral
Formula: C₁₈H₁₇BrO₄

SMILES:

Brc1ccc(cc1)CC(OCC(=O)c1ccc(OCC)cc1)=O

InChI:

InChI=1/C18H17BrO4/c1-2-22-16-9-5-14(6-10-16)17(20)12-23-18(21)11-13-3-7-15(19)8-4-13/h3-10H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8889 kcal/mol

Physical Properties
Molecular Weight: 377.234 g/mol	logS: -5.39531	SlogP: 3.81637	Reactive groups: 1

Topological Properties
Globularity: 0.0284088	Sterimol/B1: 3.49491	Sterimol/B2: 3.6175	Sterimol/B3: 3.61951
Sterimol/B4: 6.45143	Sterimol/L: 20.4055

Surface and Volume Properties
Accessible surface: 628.195	Positive charged surface: 334.972	Negative charged surface: 293.223	Volume: 321.125
Hydrophobic surface: 524.37	Hydrophilic surface: 103.825

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.