MMsINC Database Search


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MMsINC code: MMs01261261

Type: Neutral
Formula: C₁₇H₂₂BrNO₃

SMILES:

Brc1ccc(cc1)CC(OCC(=O)NC1CCCCCC1)=O

InChI:

InChI=1/C17H22BrNO3/c18-14-9-7-13(8-10-14)11-17(21)22-12-16(20)19-15-5-3-1-2-4-6-15/h7-10,15H,1-6,11-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9897 kcal/mol

Physical Properties
Molecular Weight: 368.271 g/mol	logS: -5.0774	SlogP: 3.37377	Reactive groups: 1

Topological Properties
Globularity: 0.0382051	Sterimol/B1: 2.758	Sterimol/B2: 2.84387	Sterimol/B3: 4.01068
Sterimol/B4: 5.05015	Sterimol/L: 20.4159

Surface and Volume Properties
Accessible surface: 614.544	Positive charged surface: 371.834	Negative charged surface: 242.71	Volume: 321.875
Hydrophobic surface: 534.921	Hydrophilic surface: 79.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.