MMsINC Database Search


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MMsINC code: MMs02393988

Type: Neutral
Formula: C₂₀H₁₀Br₄O₃

SMILES:

Brc1cc(cc(Br)c1O)-c1oc(c2c1cccc2)-c1cc(Br)c(O)c(Br)c1

InChI:

InChI=1/C20H10Br4O3/c21-13-5-9(6-14(22)17(13)25)19-11-3-1-2-4-12(11)20(27-19)10-7-15(23)18(26)16(24)8-10/h1-8,25-26H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.244 kcal/mol

Physical Properties
Molecular Weight: 617.913 g/mol	logS: -11.2894	SlogP: 8.228	Reactive groups: 0

Topological Properties
Globularity: 0.0634244	Sterimol/B1: 2.42874	Sterimol/B2: 4.37666	Sterimol/B3: 4.43506
Sterimol/B4: 9.27147	Sterimol/L: 16.5018

Surface and Volume Properties
Accessible surface: 690.542	Positive charged surface: 199.45	Negative charged surface: 481.531	Volume: 399
Hydrophobic surface: 617.227	Hydrophilic surface: 73.315

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