MMsINC Database Search


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MMsINC code: MMs00286454

Type: Neutral
Formula: C₁₈H₁₇BrO₅

SMILES:

Brc1ccc(cc1)-c1oc(cc1)C=C(C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C18H17BrO5/c1-3-22-17(20)15(18(21)23-4-2)11-14-9-10-16(24-14)12-5-7-13(19)8-6-12/h5-11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6524 kcal/mol

Physical Properties
Molecular Weight: 393.233 g/mol	logS: -6.58175	SlogP: 4.2187	Reactive groups: 0

Topological Properties
Globularity: 0.0626705	Sterimol/B1: 2.15467	Sterimol/B2: 2.47755	Sterimol/B3: 5.38374
Sterimol/B4: 8.57577	Sterimol/L: 17.857

Surface and Volume Properties
Accessible surface: 621.875	Positive charged surface: 325.554	Negative charged surface: 296.32	Volume: 334.375
Hydrophobic surface: 512.4	Hydrophilic surface: 109.475

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.