MMsINC Database Search


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MMsINC code: MMs00646549

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1ccccc1OCC(=O)Nc1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C17H16BrNO4/c1-2-22-17(21)12-6-5-7-13(10-12)19-16(20)11-23-15-9-4-3-8-14(15)18/h3-10H,2,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2106 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -5.23102	SlogP: 3.6433	Reactive groups: 0

Topological Properties
Globularity: 0.0144081	Sterimol/B1: 2.70847	Sterimol/B2: 3.62799	Sterimol/B3: 3.64601
Sterimol/B4: 7.1381	Sterimol/L: 19.0952

Surface and Volume Properties
Accessible surface: 617.43	Positive charged surface: 335.241	Negative charged surface: 282.189	Volume: 315.625
Hydrophobic surface: 509.403	Hydrophilic surface: 108.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.