MMsINC Database Search


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MMsINC code: MMs00859770

Type: Neutral
Formula: C₁₇H₁₁BrO₅

SMILES:

Brc1ccccc1OC1=COc2c(ccc(OC(=O)C)c2)C1=O

InChI:

InChI=1/C17H11BrO5/c1-10(19)22-11-6-7-12-15(8-11)21-9-16(17(12)20)23-14-5-3-2-4-13(14)18/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7632 kcal/mol

Physical Properties
Molecular Weight: 375.174 g/mol	logS: -5.74444	SlogP: 3.8699	Reactive groups: 1

Topological Properties
Globularity: 0.0521454	Sterimol/B1: 2.42736	Sterimol/B2: 3.80587	Sterimol/B3: 4.65308
Sterimol/B4: 6.46686	Sterimol/L: 16.7211

Surface and Volume Properties
Accessible surface: 554.461	Positive charged surface: 253.611	Negative charged surface: 300.85	Volume: 294
Hydrophobic surface: 473.322	Hydrophilic surface: 81.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.