MMsINC Database Search


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MMsINC code: MMs01367897

Type: Neutral
Formula: C₁₇H₂₂BrNO₃

SMILES:

Brc1ccc(cc1)CC(OCC(=O)NC1CCCCC1C)=O

InChI:

InChI=1/C17H22BrNO3/c1-12-4-2-3-5-15(12)19-16(20)11-22-17(21)10-13-6-8-14(18)9-7-13/h6-9,12,15H,2-5,10-11H2,1H3,(H,19,20)/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9327 kcal/mol

Physical Properties
Molecular Weight: 368.271 g/mol	logS: -4.76395	SlogP: 3.22967	Reactive groups: 1

Topological Properties
Globularity: 0.0343528	Sterimol/B1: 2.18805	Sterimol/B2: 3.48008	Sterimol/B3: 3.7156
Sterimol/B4: 6.63104	Sterimol/L: 20.1055

Surface and Volume Properties
Accessible surface: 618.661	Positive charged surface: 371.51	Negative charged surface: 247.151	Volume: 323.75
Hydrophobic surface: 522.407	Hydrophilic surface: 96.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.