MMsINC Database Search


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MMsINC code: MMs01467652

Type: Neutral
Formula: C₁₈H₁₈BrNO₄

SMILES:

Brc1ccc(OCC(OCC(=O)NC(C)c2ccccc2)=O)cc1

InChI:

InChI=1/C18H18BrNO4/c1-13(14-5-3-2-4-6-14)20-17(21)11-24-18(22)12-23-16-9-7-15(19)8-10-16/h2-10,13H,11-12H2,1H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5163 kcal/mol

Physical Properties
Molecular Weight: 392.249 g/mol	logS: -5.2015	SlogP: 3.344	Reactive groups: 1

Topological Properties
Globularity: 0.0268889	Sterimol/B1: 2.19563	Sterimol/B2: 2.23999	Sterimol/B3: 5.23833
Sterimol/B4: 5.78048	Sterimol/L: 22.0503

Surface and Volume Properties
Accessible surface: 656.968	Positive charged surface: 334.47	Negative charged surface: 322.498	Volume: 334
Hydrophobic surface: 543.69	Hydrophilic surface: 113.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.