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MMsINC code: MMs01580141

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6151 kcal/mol

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

Topological Properties
Globularity: 0.05102	Sterimol/B1: 2.2245	Sterimol/B2: 2.32052	Sterimol/B3: 4.9288
Sterimol/B4: 7.14471	Sterimol/L: 19.5194

Surface and Volume Properties
Accessible surface: 616.499	Positive charged surface: 331.648	Negative charged surface: 284.851	Volume: 319.375
Hydrophobic surface: 506.299	Hydrophilic surface: 110.2

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.