MMsINC Database Search


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MMsINC code: MMs02280905

Type: Neutral
Formula: C₁₃H₇Br₃O

SMILES:

Brc1c2Cc3cc(Br)ccc3-c2cc(Br)c1O

InChI:

InChI=1/C13H7Br3O/c14-7-1-2-8-6(3-7)4-10-9(8)5-11(15)13(17)12(10)16/h1-3,5,17H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3998 kcal/mol

Physical Properties
Molecular Weight: 418.91 g/mol	logS: -6.87791	SlogP: 5.25087	Reactive groups: 0

Topological Properties
Globularity: 0.011455	Sterimol/B1: 2.29296	Sterimol/B2: 2.46467	Sterimol/B3: 3.62638
Sterimol/B4: 6.28598	Sterimol/L: 14.0676

Surface and Volume Properties
Accessible surface: 488.577	Positive charged surface: 135.615	Negative charged surface: 341.16	Volume: 264.125
Hydrophobic surface: 454.601	Hydrophilic surface: 33.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.