MMsINC Database Search


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MMsINC code: MMs01426387

Type: Neutral
Formula: C₂₀H₂₂BrNO₄

SMILES:

Brc1ccc(OC)cc1C(OCC(=O)NC(CCc1ccccc1)C)=O

InChI:

InChI=1/C20H22BrNO4/c1-14(8-9-15-6-4-3-5-7-15)22-19(23)13-26-20(24)17-12-16(25-2)10-11-18(17)21/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4919 kcal/mol

Physical Properties
Molecular Weight: 420.303 g/mol	logS: -5.4383	SlogP: 3.75197	Reactive groups: 0

Topological Properties
Globularity: 0.0528188	Sterimol/B1: 2.3481	Sterimol/B2: 2.36518	Sterimol/B3: 5.86977
Sterimol/B4: 8.38318	Sterimol/L: 20.3449

Surface and Volume Properties
Accessible surface: 693.037	Positive charged surface: 407.422	Negative charged surface: 285.616	Volume: 369.875
Hydrophobic surface: 598.334	Hydrophilic surface: 94.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.