MMsINC Database Search


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MMsINC code: MMs02723889

Type: Neutral
Formula: C₁₈H₂₀BrNO₃

SMILES:

Brc1cc(OC)c(OC)cc1C(NC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C18H20BrNO3/c1-11-5-7-13(8-6-11)18(21)20-12(2)14-9-16(22-3)17(23-4)10-15(14)19/h5-10,12H,1-4H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3026 kcal/mol

Physical Properties
Molecular Weight: 378.266 g/mol	logS: -5.29119	SlogP: 4.36122	Reactive groups: 0

Topological Properties
Globularity: 0.0521214	Sterimol/B1: 3.02285	Sterimol/B2: 4.14647	Sterimol/B3: 4.34262
Sterimol/B4: 6.91181	Sterimol/L: 17.2828

Surface and Volume Properties
Accessible surface: 601.247	Positive charged surface: 356.028	Negative charged surface: 245.219	Volume: 329.875
Hydrophobic surface: 532.937	Hydrophilic surface: 68.31

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.