MMsINC Database Search


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MMsINC code: MMs01552518

Type: Neutral
Formula: C₁₇H₁₆BrNO₅

SMILES:

Brc1cc(C(OCC(=O)Nc2ccccc2OCC)=O)c(O)cc1

InChI:

InChI=1/C17H16BrNO5/c1-2-23-15-6-4-3-5-13(15)19-16(21)10-24-17(22)12-9-11(18)7-8-14(12)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)=95.3875 kcal/mol

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

Topological Properties
Globularity: 0.0188514	Sterimol/B1: 1.99445	Sterimol/B2: 2.86348	Sterimol/B3: 3.54261
Sterimol/B4: 8.35324	Sterimol/L: 17.6976

Surface and Volume Properties
Accessible surface: 626.436	Positive charged surface: 345.511	Negative charged surface: 280.925	Volume: 322.25
Hydrophobic surface: 481.847	Hydrophilic surface: 144.589

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.