MMsINC Database Search


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MMsINC code: MMs02361792

Type: Neutral
Formula: C₁₅H₁₂BrNO₄

SMILES:

Brc1cc(C(O)=O)c(OCC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C15H12BrNO4/c16-10-6-7-13(12(8-10)15(19)20)21-9-14(18)17-11-4-2-1-3-5-11/h1-8H,9H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5741 kcal/mol

Physical Properties
Molecular Weight: 350.168 g/mol	logS: -4.49148	SlogP: 3.1648	Reactive groups: 0

Topological Properties
Globularity: 0.0154988	Sterimol/B1: 2.66978	Sterimol/B2: 2.69342	Sterimol/B3: 4.66788
Sterimol/B4: 5.09281	Sterimol/L: 17.6641

Surface and Volume Properties
Accessible surface: 538.959	Positive charged surface: 267.758	Negative charged surface: 271.202	Volume: 278.25
Hydrophobic surface: 406.305	Hydrophilic surface: 132.654

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02361793
NCID-ZINC01749805