MMsINC Database Search


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MMsINC code: MMs00845443

Type: Ionized
Formula: C₁₅H₁₇BrNO₃-

SMILES:

Brc1cc(C)c(NC(=O)C2CCCCC2C(=O)[O-])cc1

InChI:

InChI=1/C15H18BrNO3/c1-9-8-10(16)6-7-13(9)17-14(18)11-4-2-3-5-12(11)15(19)20/h6-8,11-12H,2-5H2,1H3,(H,17,18)(H,19,20)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2727 kcal/mol

Physical Properties
Molecular Weight: 339.209 g/mol	logS: -4.1899	SlogP: 2.25232	Reactive groups: 0

Topological Properties
Globularity: 0.0514123	Sterimol/B1: 2.59248	Sterimol/B2: 2.7076	Sterimol/B3: 3.78807
Sterimol/B4: 6.46215	Sterimol/L: 15.9977

Surface and Volume Properties
Accessible surface: 509.492	Positive charged surface: 269.732	Negative charged surface: 239.76	Volume: 280.875
Hydrophobic surface: 432.658	Hydrophilic surface: 76.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00845442
CHEMDIV-ZINC00242516