MMsINC Database Search


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MMsINC code: MMs01715339

Type: Neutral
Formula: C₁₈H₂₀BrNO₃

SMILES:

Brc1cc(OCCCC(=O)NCc2cc(OC)ccc2)ccc1

InChI:

InChI=1/C18H20BrNO3/c1-22-16-7-2-5-14(11-16)13-20-18(21)9-4-10-23-17-8-3-6-15(19)12-17/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0881 kcal/mol

Physical Properties
Molecular Weight: 378.266 g/mol	logS: -4.60019	SlogP: 4.1995	Reactive groups: 0

Topological Properties
Globularity: 0.0331412	Sterimol/B1: 2.33082	Sterimol/B2: 3.8371	Sterimol/B3: 5.19318
Sterimol/B4: 5.97212	Sterimol/L: 20.4177

Surface and Volume Properties
Accessible surface: 646.366	Positive charged surface: 381.585	Negative charged surface: 264.781	Volume: 332.5
Hydrophobic surface: 578.564	Hydrophilic surface: 67.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.