MMsINC Database Search


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MMsINC code: MMs00869878

Type: Neutral
Formula: C₁₀H₁₂Br₂O₄

SMILES:

Brc1cc(OCCO)c(OCCO)cc1Br

InChI:

InChI=1/C10H12Br2O4/c11-7-5-9(15-3-1-13)10(6-8(7)12)16-4-2-14/h5-6,13-14H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1125 kcal/mol

Physical Properties
Molecular Weight: 356.01 g/mol	logS: -3.26134	SlogP: 1.9538	Reactive groups: 0

Topological Properties
Globularity: 0.0505183	Sterimol/B1: 2.7627	Sterimol/B2: 2.90976	Sterimol/B3: 5.00229
Sterimol/B4: 6.58336	Sterimol/L: 11.8977

Surface and Volume Properties
Accessible surface: 504.527	Positive charged surface: 279.563	Negative charged surface: 224.964	Volume: 245.625
Hydrophobic surface: 392.47	Hydrophilic surface: 112.057

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.