MMsINC Database Search


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MMsINC code: MMs00789535

Type: Ionized
Formula: C₁₇H₁₅BrNO₄-

SMILES:

Brc1cc(C(=O)[O-])c(OCC(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C17H16BrNO4/c18-13-6-7-15(14(10-13)17(21)22)23-11-16(20)19-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.066 kcal/mol

Physical Properties
Molecular Weight: 377.214 g/mol	logS: -4.75744	SlogP: 1.55027	Reactive groups: 0

Topological Properties
Globularity: 0.0179371	Sterimol/B1: 2.59483	Sterimol/B2: 3.09456	Sterimol/B3: 4.33676
Sterimol/B4: 5.18672	Sterimol/L: 18.8768

Surface and Volume Properties
Accessible surface: 584.456	Positive charged surface: 278.728	Negative charged surface: 305.728	Volume: 312.375
Hydrophobic surface: 476.038	Hydrophilic surface: 108.418

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:

MMs00789534
CHEMBRIDGE-ZINC04811013