MMsINC Database Search


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MMsINC code: MMs03158475

Type: Ionized
Formula: C₂₀H₁₃BrNO₃-

SMILES:

Brc1cc(C(=O)[O-])c(NC(=O)c2ccc(cc2)-c2ccccc2)cc1

InChI:

InChI=1/C20H14BrNO3/c21-16-10-11-18(17(12-16)20(24)25)22-19(23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9878 kcal/mol

Physical Properties
Molecular Weight: 395.232 g/mol	logS: -7.10149	SlogP: 3.7319	Reactive groups: 0

Topological Properties
Globularity: 0.0114423	Sterimol/B1: 2.62415	Sterimol/B2: 2.75233	Sterimol/B3: 4.70858
Sterimol/B4: 4.76947	Sterimol/L: 20.1074

Surface and Volume Properties
Accessible surface: 604.096	Positive charged surface: 246.298	Negative charged surface: 352.636	Volume: 332.5
Hydrophobic surface: 500.143	Hydrophilic surface: 103.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03158474
PUBCHEM-ZINC04695717