MMsINC Database Search


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MMsINC code: MMs01552454

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

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

InChI:

InChI=1/C17H16BrNO4/c1-10-3-6-13(7-4-10)19-16(21)11(2)23-17(22)14-9-12(18)5-8-15(14)20/h3-9,11,20H,1-2H3,(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1927 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -5.29261	SlogP: 3.64712	Reactive groups: 0

Topological Properties
Globularity: 0.0418102	Sterimol/B1: 3.53372	Sterimol/B2: 4.12669	Sterimol/B3: 4.43098
Sterimol/B4: 6.32542	Sterimol/L: 17.6377

Surface and Volume Properties
Accessible surface: 608.332	Positive charged surface: 307.348	Negative charged surface: 300.984	Volume: 315.125
Hydrophobic surface: 481.981	Hydrophilic surface: 126.351

Pharmacophoric Properties
Hydrogen bond donors: 2	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.