MMsINC Database Search


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MMsINC code: MMs02820085

Type: Neutral
Formula: C₂₀H₂₂BrNO₂

SMILES:

Brc1ccc(OCc2n(c3c(cccc3)c2COCC)CC)cc1

InChI:

InChI=1/C20H22BrNO2/c1-3-22-19-8-6-5-7-17(19)18(13-23-4-2)20(22)14-24-16-11-9-15(21)10-12-16/h5-12H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0026 kcal/mol

Physical Properties
Molecular Weight: 388.305 g/mol	logS: -5.401	SlogP: 6.3384	Reactive groups: 0

Topological Properties
Globularity: 0.109232	Sterimol/B1: 2.34592	Sterimol/B2: 3.18182	Sterimol/B3: 4.07643
Sterimol/B4: 11.2633	Sterimol/L: 17.2647

Surface and Volume Properties
Accessible surface: 636.371	Positive charged surface: 352.09	Negative charged surface: 279.635	Volume: 354.875
Hydrophobic surface: 571.374	Hydrophilic surface: 64.997

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