MMsINC Database Search


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MMsINC code: MMs02261823

Type: Neutral
Formula: C₁₉H₂₂BrNO₅

SMILES:

Brc1cc(OC)c(OC)cc1CC(NC=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H22BrNO5/c1-23-16-6-5-12(8-17(16)24-2)15(21-11-22)7-13-9-18(25-3)19(26-4)10-14(13)20/h5-6,8-11,15H,7H2,1-4H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.957 kcal/mol

Physical Properties
Molecular Weight: 424.291 g/mol	logS: -4.54857	SlogP: 3.60877	Reactive groups: 0

Topological Properties
Globularity: 0.0576221	Sterimol/B1: 2.40837	Sterimol/B2: 3.81018	Sterimol/B3: 5.16484
Sterimol/B4: 7.21688	Sterimol/L: 18.285

Surface and Volume Properties
Accessible surface: 642.945	Positive charged surface: 469.848	Negative charged surface: 173.097	Volume: 359.875
Hydrophobic surface: 558.038	Hydrophilic surface: 84.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.