MMsINC Database Search


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MMsINC code: MMs01856000

Type: Neutral
Formula: C₂₃H₁₄Br₂O₄

SMILES:

Brc1ccc(cc1)C(=O)COc1cc2O\C(=C\c3ccc(Br)cc3)\C(=O)c2cc1

InChI:

InChI=1/C23H14Br2O4/c24-16-5-1-14(2-6-16)11-22-23(27)19-10-9-18(12-21(19)29-22)28-13-20(26)15-3-7-17(25)8-4-15/h1-12H,13H2/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.069 kcal/mol

Physical Properties
Molecular Weight: 514.169 g/mol	logS: -8.8789	SlogP: 6.0895	Reactive groups: 1

Topological Properties
Globularity: 0.00899913	Sterimol/B1: 2.09879	Sterimol/B2: 3.59763	Sterimol/B3: 4.29774
Sterimol/B4: 5.01526	Sterimol/L: 23.372

Surface and Volume Properties
Accessible surface: 703.857	Positive charged surface: 280.179	Negative charged surface: 423.678	Volume: 393.625
Hydrophobic surface: 636.279	Hydrophilic surface: 67.578

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.