MMsINC Database Search


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MMsINC code: MMs01590755

Type: Neutral
Formula: C₂₀H₂₀BrNO₄

SMILES:

Brc1cc(\C=C\C(=O)c2ccc(OCC(=O)N(C)C)cc2)c(OC)cc1

InChI:

InChI=1/C20H20BrNO4/c1-22(2)20(24)13-26-17-8-4-14(5-9-17)18(23)10-6-15-12-16(21)7-11-19(15)25-3/h4-12H,13H2,1-3H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.15 kcal/mol

Physical Properties
Molecular Weight: 418.287 g/mol	logS: -5.22124	SlogP: 3.8208	Reactive groups: 1

Topological Properties
Globularity: 0.0047451	Sterimol/B1: 2.37813	Sterimol/B2: 2.5127	Sterimol/B3: 5.94436
Sterimol/B4: 6.14089	Sterimol/L: 20.1985

Surface and Volume Properties
Accessible surface: 675.875	Positive charged surface: 395.724	Negative charged surface: 280.151	Volume: 364
Hydrophobic surface: 594.444	Hydrophilic surface: 81.431

Pharmacophoric Properties
Hydrogen bond donors: 0	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.