MMsINC Database Search


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MMsINC code: MMs03308890

Type: Neutral
Formula: C₉H₉Br₃O₃

SMILES:

Brc1cc(Br)cc(Br)c1OCC(O)CO

InChI:

InChI=1/C9H9Br3O3/c10-5-1-7(11)9(8(12)2-5)15-4-6(14)3-13/h1-2,6,13-14H,3-4H2/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7918 kcal/mol

Physical Properties
Molecular Weight: 404.88 g/mol	logS: -4.30135	SlogP: 2.7061	Reactive groups: 0

Topological Properties
Globularity: 0.0494753	Sterimol/B1: 2.82106	Sterimol/B2: 3.17502	Sterimol/B3: 3.83304
Sterimol/B4: 6.15929	Sterimol/L: 14.6839

Surface and Volume Properties
Accessible surface: 474.463	Positive charged surface: 166.526	Negative charged surface: 307.937	Volume: 247.125
Hydrophobic surface: 381.838	Hydrophilic surface: 92.625

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.