MMsINC Database Search


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MMsINC code: MMs01552494

Type: Neutral
Formula: C₁₆H₁₃BrO₅

SMILES:

Brc1cc(C(OCC(=O)c2ccc(OC)cc2)=O)c(O)cc1

InChI:

InChI=1/C16H13BrO5/c1-21-12-5-2-10(3-6-12)15(19)9-22-16(20)13-8-11(17)4-7-14(13)18/h2-8,18H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8757 kcal/mol

Physical Properties
Molecular Weight: 365.179 g/mol	logS: -4.64468	SlogP: 3.203	Reactive groups: 0

Topological Properties
Globularity: 0.00503895	Sterimol/B1: 2.35602	Sterimol/B2: 2.4014	Sterimol/B3: 3.29573
Sterimol/B4: 6.47412	Sterimol/L: 18.4746

Surface and Volume Properties
Accessible surface: 576.415	Positive charged surface: 304.483	Negative charged surface: 271.932	Volume: 292.875
Hydrophobic surface: 454.885	Hydrophilic surface: 121.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.