MMsINC Database Search


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MMsINC code: MMs02125001

Type: Neutral
Formula: C₁₇H₁₆BrNO₃

SMILES:

Brc1ccc(cc1)C(=O)CC(NCc1ccccc1)C(O)=O

InChI:

InChI=1/C17H16BrNO3/c18-14-8-6-13(7-9-14)16(20)10-15(17(21)22)19-11-12-4-2-1-3-5-12/h1-9,15,19H,10-11H2,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5157 kcal/mol

Physical Properties
Molecular Weight: 362.223 g/mol	logS: -4.19278	SlogP: 3.5313	Reactive groups: 0

Topological Properties
Globularity: 0.0637612	Sterimol/B1: 2.51452	Sterimol/B2: 2.94534	Sterimol/B3: 4.1049
Sterimol/B4: 8.53124	Sterimol/L: 16.7231

Surface and Volume Properties
Accessible surface: 570.925	Positive charged surface: 273.36	Negative charged surface: 297.564	Volume: 304.75
Hydrophobic surface: 455.568	Hydrophilic surface: 115.357

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.