MMsINC Database Search


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MMsINC code: MMs00559230

Type: Ionized
Formula: C₁₇H₁₅BrNO₄-

SMILES:

Brc1cc(ccc1)C(=O)NC(CC(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C17H16BrNO4/c1-23-14-7-5-11(6-8-14)15(10-16(20)21)19-17(22)12-3-2-4-13(18)9-12/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4888 kcal/mol

Physical Properties
Molecular Weight: 377.214 g/mol	logS: -4.57789	SlogP: 2.1643	Reactive groups: 0

Topological Properties
Globularity: 0.127334	Sterimol/B1: 2.85815	Sterimol/B2: 4.23231	Sterimol/B3: 4.60014
Sterimol/B4: 8.45237	Sterimol/L: 15.2921

Surface and Volume Properties
Accessible surface: 585.269	Positive charged surface: 286.005	Negative charged surface: 299.264	Volume: 315.75
Hydrophobic surface: 453.683	Hydrophilic surface: 131.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00559229
CHEMBLOCK-ZINC04580709