MMsINC Database Search


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MMsINC code: MMs03567950

Type: Neutral
Formula: C₁₉H₁₇BrO₅

SMILES:

Brc1cc(OCCOC(=O)Cc2c3c(oc2)cc(OC)cc3)ccc1

InChI:

InChI=1/C19H17BrO5/c1-22-15-5-6-17-13(12-25-18(17)11-15)9-19(21)24-8-7-23-16-4-2-3-14(20)10-16/h2-6,10-12H,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3735 kcal/mol

Physical Properties
Molecular Weight: 405.244 g/mol	logS: -6.2589	SlogP: 4.36857	Reactive groups: 1

Topological Properties
Globularity: 0.0342139	Sterimol/B1: 2.02794	Sterimol/B2: 2.84588	Sterimol/B3: 3.87774
Sterimol/B4: 8.12186	Sterimol/L: 19.9577

Surface and Volume Properties
Accessible surface: 657.926	Positive charged surface: 371.6	Negative charged surface: 282.744	Volume: 338.375
Hydrophobic surface: 599.083	Hydrophilic surface: 58.843

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.