MMsINC Database Search


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MMsINC code: MMs02235397

Type: Neutral
Formula: C₉H₇Br₃O₂

SMILES:

Brc1cc(Br)cc(Br)c1OCC1OC1

InChI:

InChI=1/C9H7Br3O2/c10-5-1-7(11)9(8(12)2-5)14-4-6-3-13-6/h1-2,6H,3-4H2/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0262 kcal/mol

Physical Properties
Molecular Weight: 386.865 g/mol	logS: -4.99791	SlogP: 3.7517	Reactive groups: 1

Topological Properties
Globularity: 0.0505314	Sterimol/B1: 2.95869	Sterimol/B2: 3.00595	Sterimol/B3: 3.82356
Sterimol/B4: 6.1878	Sterimol/L: 13.8968

Surface and Volume Properties
Accessible surface: 455.582	Positive charged surface: 120.265	Negative charged surface: 335.316	Volume: 235
Hydrophobic surface: 426.219	Hydrophilic surface: 29.363

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.