MMsINC Database Search


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MMsINC code: MMs02205141

Type: Neutral
Formula: C₁₈H₁₈Br₂O₅

SMILES:

Brc1cc2OCCOCCOc3c(OCCOc2cc1)cc(Br)cc3

InChI:

InChI=1/C18H18Br2O5/c19-13-2-4-16-17(11-13)24-8-6-21-5-7-22-15-3-1-14(20)12-18(15)25-10-9-23-16/h1-4,11-12H,5-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.606 kcal/mol

Physical Properties
Molecular Weight: 474.145 g/mol	logS: -5.853	SlogP: 4.4572	Reactive groups: 0

Topological Properties
Globularity: 0.0346685	Sterimol/B1: 2.5877	Sterimol/B2: 3.46672	Sterimol/B3: 4.70486
Sterimol/B4: 5.9167	Sterimol/L: 17.9196

Surface and Volume Properties
Accessible surface: 618.042	Positive charged surface: 340.741	Negative charged surface: 277.301	Volume: 357.75
Hydrophobic surface: 603.751	Hydrophilic surface: 14.291

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.