MMsINC Database Search


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MMsINC code: MMs00776240

Type: Neutral
Formula: C₁₈H₁₇BrO₄

SMILES:

Brc1ccc(cc1)C(=O)COC(=O)COc1c(cccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.83 kcal/mol

Physical Properties
Molecular Weight: 377.234 g/mol	logS: -5.35401	SlogP: 3.87084	Reactive groups: 1

Topological Properties
Globularity: 0.0440903	Sterimol/B1: 2.24335	Sterimol/B2: 3.48273	Sterimol/B3: 4.29023
Sterimol/B4: 7.25908	Sterimol/L: 20.3575

Surface and Volume Properties
Accessible surface: 613.615	Positive charged surface: 298.485	Negative charged surface: 315.13	Volume: 319.25
Hydrophobic surface: 532.582	Hydrophilic surface: 81.033

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.