MMsINC Database Search


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MMsINC code: MMs01580140

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₃

SMILES:

Brc1ccc(cc1)C(NC(=O)COC(=O)c1ncccc1)CC

InChI:

InChI=1/C17H17BrN2O3/c1-2-14(12-6-8-13(18)9-7-12)20-16(21)11-23-17(22)15-5-3-4-10-19-15/h3-10,14H,2,11H2,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4478 kcal/mol

Physical Properties
Molecular Weight: 377.238 g/mol	logS: -4.22123	SlogP: 3.3639	Reactive groups: 0

Topological Properties
Globularity: 0.0510471	Sterimol/B1: 2.22472	Sterimol/B2: 2.31925	Sterimol/B3: 4.93032
Sterimol/B4: 7.14246	Sterimol/L: 19.5202

Surface and Volume Properties
Accessible surface: 614.694	Positive charged surface: 332.116	Negative charged surface: 282.579	Volume: 319.375
Hydrophobic surface: 504.271	Hydrophilic surface: 110.423

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.