MMsINC Database Search


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MMsINC code: MMs02793506

Type: Neutral
Formula: C₁₄H₂₀BrNO₃

SMILES:

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

InChI:

InChI=1/C14H20BrNO3/c1-9(2)16-14(17)6-5-10-7-12(18-3)13(19-4)8-11(10)15/h7-9H,5-6H2,1-4H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3606 kcal/mol

Physical Properties
Molecular Weight: 330.222 g/mol	logS: -3.31997	SlogP: 2.92347	Reactive groups: 0

Topological Properties
Globularity: 0.0517758	Sterimol/B1: 2.26163	Sterimol/B2: 4.6103	Sterimol/B3: 4.86069
Sterimol/B4: 5.64844	Sterimol/L: 16.4484

Surface and Volume Properties
Accessible surface: 557.701	Positive charged surface: 378.03	Negative charged surface: 179.67	Volume: 286.375
Hydrophobic surface: 459.701	Hydrophilic surface: 98

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.