MMsINC Database Search


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MMsINC code: MMs01552539

Type: Neutral
Formula: C₁₇H₁₆BrNO₅

SMILES:

Brc1cc(C(OCC(=O)Nc2ccc(OCC)cc2)=O)c(O)cc1

InChI:

InChI=1/C17H16BrNO5/c1-2-23-13-6-4-12(5-7-13)19-16(21)10-24-17(22)14-9-11(18)3-8-15(14)20/h3-9,20H,2,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8714 kcal/mol

Physical Properties
Molecular Weight: 394.221 g/mol	logS: -4.86907	SlogP: 3.3489	Reactive groups: 0

Topological Properties
Globularity: 0.0122137	Sterimol/B1: 2.717	Sterimol/B2: 3.07407	Sterimol/B3: 5.09556
Sterimol/B4: 5.10272	Sterimol/L: 20.3972

Surface and Volume Properties
Accessible surface: 636.369	Positive charged surface: 350.434	Negative charged surface: 285.935	Volume: 321.625
Hydrophobic surface: 482.145	Hydrophilic surface: 154.224

Pharmacophoric Properties
Hydrogen bond donors: 2	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.