MMsINC Database Search


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MMsINC code: MMs00707122

Type: Neutral
Formula: C₁₅H₁₇BrO₅

SMILES:

Brc1cc2oc(C)c(c2cc1OCC)C(OCCOC)=O

InChI:

InChI=1/C15H17BrO5/c1-4-19-13-7-10-12(8-11(13)16)21-9(2)14(10)15(17)20-6-5-18-3/h7-8H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6024 kcal/mol

Physical Properties
Molecular Weight: 357.2 g/mol	logS: -5.13595	SlogP: 3.70562	Reactive groups: 0

Topological Properties
Globularity: 0.109478	Sterimol/B1: 2.31434	Sterimol/B2: 3.49886	Sterimol/B3: 4.2924
Sterimol/B4: 9.79091	Sterimol/L: 13.9753

Surface and Volume Properties
Accessible surface: 592.553	Positive charged surface: 364.656	Negative charged surface: 221.688	Volume: 295.5
Hydrophobic surface: 520.655	Hydrophilic surface: 71.898

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.