MMsINC Database Search


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MMsINC code: MMs02382186

Type: Neutral
Formula: C₂₁H₁₃Br₂NO₂

SMILES:

Brc1cc(Br)c2c(nc(cc2)\C=C\c2c3c(ccc2O)cccc3)c1O

InChI:

InChI=1/C21H13Br2NO2/c22-17-11-18(23)21(26)20-16(17)9-7-13(24-20)6-8-15-14-4-2-1-3-12(14)5-10-19(15)25/h1-11,25-26H/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.233 kcal/mol

Physical Properties
Molecular Weight: 471.148 g/mol	logS: -7.70838	SlogP: 6.4946	Reactive groups: 0

Topological Properties
Globularity: 0.0539974	Sterimol/B1: 2.64782	Sterimol/B2: 3.18405	Sterimol/B3: 4.47514
Sterimol/B4: 6.92883	Sterimol/L: 16.9417

Surface and Volume Properties
Accessible surface: 641.353	Positive charged surface: 259.719	Negative charged surface: 364.598	Volume: 355
Hydrophobic surface: 545.173	Hydrophilic surface: 96.18

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.