MMsINC Database Search


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MMsINC code: MMs00383009

Type: Neutral
Formula: C₁₉H₁₃BrO₂

SMILES:

Brc1ccccc1-c1oc(cc1)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C19H13BrO2/c20-17-9-5-4-8-16(17)19-13-11-15(22-19)10-12-18(21)14-6-2-1-3-7-14/h1-13H/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3734 kcal/mol

Physical Properties
Molecular Weight: 353.215 g/mol	logS: -7.20065	SlogP: 5.6052	Reactive groups: 1

Topological Properties
Globularity: 0.0249246	Sterimol/B1: 2.70456	Sterimol/B2: 3.34929	Sterimol/B3: 3.87995
Sterimol/B4: 7.45228	Sterimol/L: 16.637

Surface and Volume Properties
Accessible surface: 575.763	Positive charged surface: 255.227	Negative charged surface: 320.536	Volume: 303.375
Hydrophobic surface: 537.806	Hydrophilic surface: 37.957

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.