MMsINC Database Search


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MMsINC code: MMs02793471

Type: Neutral
Formula: C₁₈H₂₀BrNO₃

SMILES:

Brc1cc(OC)c(OC)cc1CCC(=O)NCc1ccccc1

InChI:

InChI=1/C18H20BrNO3/c1-22-16-10-14(15(19)11-17(16)23-2)8-9-18(21)20-12-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8237 kcal/mol

Physical Properties
Molecular Weight: 378.266 g/mol	logS: -4.43345	SlogP: 3.98167	Reactive groups: 0

Topological Properties
Globularity: 0.0641737	Sterimol/B1: 2.21027	Sterimol/B2: 3.08138	Sterimol/B3: 4.74102
Sterimol/B4: 8.03629	Sterimol/L: 18.1606

Surface and Volume Properties
Accessible surface: 622.308	Positive charged surface: 397.923	Negative charged surface: 224.385	Volume: 330.125
Hydrophobic surface: 555.178	Hydrophilic surface: 67.13

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.