MMsINC Database Search


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MMsINC code: MMs01359832

Type: Neutral
Formula: C₁₈H₁₇BrO₄

SMILES:

Brc1ccc(cc1)CC(OCc1cc(ccc1OC)C(=O)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.53 kcal/mol

Physical Properties
Molecular Weight: 377.234 g/mol	logS: -5.04902	SlogP: 4.21257	Reactive groups: 1

Topological Properties
Globularity: 0.0405202	Sterimol/B1: 2.44013	Sterimol/B2: 3.618	Sterimol/B3: 3.61855
Sterimol/B4: 9.26464	Sterimol/L: 18.119

Surface and Volume Properties
Accessible surface: 620.465	Positive charged surface: 346.464	Negative charged surface: 274.001	Volume: 321.625
Hydrophobic surface: 541.422	Hydrophilic surface: 79.043

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.