MMsINC Database Search


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MMsINC code: MMs01341129

Type: Neutral
Formula: C₂₀H₁₄Br₂O₆

SMILES:

Brc1c2c(oc(C=O)c2C(OCC)=O)c(cc1OC(=O)c1ccc(Br)cc1)C

InChI:

InChI=1/C20H14Br2O6/c1-3-26-20(25)15-14(9-23)27-18-10(2)8-13(17(22)16(15)18)28-19(24)11-4-6-12(21)7-5-11/h4-9H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3427 kcal/mol

Physical Properties
Molecular Weight: 510.134 g/mol	logS: -8.15349	SlogP: 5.47462	Reactive groups: 1

Topological Properties
Globularity: 0.0717117	Sterimol/B1: 2.50399	Sterimol/B2: 2.51307	Sterimol/B3: 4.9036
Sterimol/B4: 10.5822	Sterimol/L: 17.8634

Surface and Volume Properties
Accessible surface: 675.729	Positive charged surface: 310.106	Negative charged surface: 360.206	Volume: 376.25
Hydrophobic surface: 524.87	Hydrophilic surface: 150.859

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.