MMsINC Database Search


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MMsINC code: MMs01344464

Type: Neutral
Formula: C₁₈H₂₂BrNO₃

SMILES:

Brc1ccc(cc1)CC(OCC(=O)NCCC=1CCCCC=1)=O

InChI:

InChI=1/C18H22BrNO3/c19-16-8-6-15(7-9-16)12-18(22)23-13-17(21)20-11-10-14-4-2-1-3-5-14/h4,6-9H,1-3,5,10-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5555 kcal/mol

Physical Properties
Molecular Weight: 380.282 g/mol	logS: -5.05839	SlogP: 3.54147	Reactive groups: 1

Topological Properties
Globularity: 0.0275338	Sterimol/B1: 2.52493	Sterimol/B2: 3.03237	Sterimol/B3: 4.08891
Sterimol/B4: 4.81451	Sterimol/L: 22.3715

Surface and Volume Properties
Accessible surface: 658.31	Positive charged surface: 401.436	Negative charged surface: 256.873	Volume: 337.875
Hydrophobic surface: 555.705	Hydrophilic surface: 102.605

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.