MMsINC Database Search


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MMsINC code: MMs00645584

Type: Neutral
Formula: C₂₀H₂₂BrNO₄

SMILES:

Brc1cc(C(C)(C)C)c(OCC(=O)Nc2cc(ccc2)C(OC)=O)cc1

InChI:

InChI=1/C20H22BrNO4/c1-20(2,3)16-11-14(21)8-9-17(16)26-12-18(23)22-15-7-5-6-13(10-15)19(24)25-4/h5-11H,12H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.9 kcal/mol

Physical Properties
Molecular Weight: 420.303 g/mol	logS: -6.60994	SlogP: 4.5507	Reactive groups: 0

Topological Properties
Globularity: 0.0448418	Sterimol/B1: 2.5491	Sterimol/B2: 3.46621	Sterimol/B3: 3.75346
Sterimol/B4: 7.75382	Sterimol/L: 18.9809

Surface and Volume Properties
Accessible surface: 665.251	Positive charged surface: 384.081	Negative charged surface: 281.17	Volume: 367.375
Hydrophobic surface: 535.673	Hydrophilic surface: 129.578

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.