MMsINC Database Search


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MMsINC code: MMs02793505

Type: Neutral
Formula: C₁₅H₂₂BrNO₃

SMILES:

Brc1cc(OC)c(OC)cc1CCC(=O)NC(CC)C

InChI:

InChI=1/C15H22BrNO3/c1-5-10(2)17-15(18)7-6-11-8-13(19-3)14(20-4)9-12(11)16/h8-10H,5-7H2,1-4H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3931 kcal/mol

Physical Properties
Molecular Weight: 344.249 g/mol	logS: -3.52174	SlogP: 3.31357	Reactive groups: 0

Topological Properties
Globularity: 0.0423346	Sterimol/B1: 2.84716	Sterimol/B2: 2.8528	Sterimol/B3: 3.91054
Sterimol/B4: 7.36844	Sterimol/L: 16.4855

Surface and Volume Properties
Accessible surface: 576.47	Positive charged surface: 392.259	Negative charged surface: 184.212	Volume: 303.875
Hydrophobic surface: 484.394	Hydrophilic surface: 92.076

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.