MMsINC Database Search


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MMsINC code: MMs00647123

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1cc(ccc1OCC(=O)Nc1cc(ccc1)C(OC)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9888 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -5.37773	SlogP: 3.56162	Reactive groups: 0

Topological Properties
Globularity: 0.0145455	Sterimol/B1: 2.5841	Sterimol/B2: 3.87801	Sterimol/B3: 4.58079
Sterimol/B4: 5.65146	Sterimol/L: 18.9372

Surface and Volume Properties
Accessible surface: 619.659	Positive charged surface: 352.604	Negative charged surface: 267.055	Volume: 315.625
Hydrophobic surface: 531.868	Hydrophilic surface: 87.791

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.