MMsINC Database Search


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MMsINC code: MMs01511136

Type: Neutral
Formula: C₁₈H₂₀BrNO₄

SMILES:

Brc1cc(OCCCC(=O)Nc2cc(OC)c(OC)cc2)ccc1

InChI:

InChI=1/C18H20BrNO4/c1-22-16-9-8-14(12-17(16)23-2)20-18(21)7-4-10-24-15-6-3-5-13(19)11-15/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4021 kcal/mol

Physical Properties
Molecular Weight: 394.265 g/mol	logS: -4.70653	SlogP: 4.264	Reactive groups: 0

Topological Properties
Globularity: 0.0150352	Sterimol/B1: 2.02836	Sterimol/B2: 3.07151	Sterimol/B3: 3.28089
Sterimol/B4: 7.50813	Sterimol/L: 20.172

Surface and Volume Properties
Accessible surface: 655.538	Positive charged surface: 417.091	Negative charged surface: 238.446	Volume: 338
Hydrophobic surface: 590.86	Hydrophilic surface: 64.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.