MMsINC Database Search


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MMsINC code: MMs01280941

Type: Neutral
Formula: C₁₅H₉BrO₆

SMILES:

Brc1oc(cc1)C(OCC1=CC(Oc2c1ccc(O)c2)=O)=O

InChI:

InChI=1/C15H9BrO6/c16-13-4-3-11(21-13)15(19)20-7-8-5-14(18)22-12-6-9(17)1-2-10(8)12/h1-6,17H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4655 kcal/mol

Physical Properties
Molecular Weight: 365.135 g/mol	logS: -5.74793	SlogP: 2.9071	Reactive groups: 0

Topological Properties
Globularity: 0.004553	Sterimol/B1: 2.32335	Sterimol/B2: 2.42656	Sterimol/B3: 2.51021
Sterimol/B4: 7.1455	Sterimol/L: 16.8297

Surface and Volume Properties
Accessible surface: 544.477	Positive charged surface: 234.354	Negative charged surface: 310.123	Volume: 272.125
Hydrophobic surface: 377.438	Hydrophilic surface: 167.039

Pharmacophoric Properties
Hydrogen bond donors: 1	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.