MMsINC Database Search


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MMsINC code: MMs03625457

Type: Neutral
Formula: C₂₀H₂₂BrNO₃

SMILES:

Brc1ccc(cc1)C(N1CCCCC1C(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H22BrNO3/c1-25-17-11-7-15(8-12-17)19(14-5-9-16(21)10-6-14)22-13-3-2-4-18(22)20(23)24/h5-12,18-19H,2-4,13H2,1H3,(H,23,24)/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.896 kcal/mol

Physical Properties
Molecular Weight: 404.304 g/mol	logS: -4.91499	SlogP: 4.5817	Reactive groups: 0

Topological Properties
Globularity: 0.207676	Sterimol/B1: 3.72046	Sterimol/B2: 4.916	Sterimol/B3: 5.85876
Sterimol/B4: 7.64909	Sterimol/L: 14.3048

Surface and Volume Properties
Accessible surface: 594.183	Positive charged surface: 367.439	Negative charged surface: 226.743	Volume: 349.375
Hydrophobic surface: 526.491	Hydrophilic surface: 67.692

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.