MMsINC Database Search


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MMsINC code: MMs00806982

Type: Ionized
Formula: C₁₇H₁₅BrNO₄-

SMILES:

Brc1cc(C(=O)Nc2ccc(cc2)CC(=O)[O-])c(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7835 kcal/mol

Physical Properties
Molecular Weight: 377.214 g/mol	logS: -5.11417	SlogP: 2.39247	Reactive groups: 0

Topological Properties
Globularity: 0.0204031	Sterimol/B1: 2.45779	Sterimol/B2: 2.51861	Sterimol/B3: 3.34399
Sterimol/B4: 9.2797	Sterimol/L: 16.5492

Surface and Volume Properties
Accessible surface: 583.124	Positive charged surface: 270.069	Negative charged surface: 313.055	Volume: 313.625
Hydrophobic surface: 439.383	Hydrophilic surface: 143.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00806981
CHEMBRIDGE-ZINC04869141