MMsINC Database Search


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MMsINC code: MMs01655298

Type: Neutral
Formula: C₁₇H₁₅BrO₆

SMILES:

Brc1cc(C(OCC(=O)c2cc(OC)ccc2OC)=O)c(O)cc1

InChI:

InChI=1/C17H15BrO6/c1-22-11-4-6-16(23-2)12(8-11)15(20)9-24-17(21)13-7-10(18)3-5-14(13)19/h3-8,19H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.589 kcal/mol

Physical Properties
Molecular Weight: 395.205 g/mol	logS: -4.69506	SlogP: 3.2116	Reactive groups: 0

Topological Properties
Globularity: 0.00697337	Sterimol/B1: 2.38299	Sterimol/B2: 2.4639	Sterimol/B3: 2.55496
Sterimol/B4: 8.91609	Sterimol/L: 16.9266

Surface and Volume Properties
Accessible surface: 612.91	Positive charged surface: 367.331	Negative charged surface: 245.578	Volume: 318.75
Hydrophobic surface: 492.821	Hydrophilic surface: 120.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.