MMsINC Database Search


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MMsINC code: MMs00791708

Type: Neutral
Formula: C₁₄H₉BrClNO₃

SMILES:

Brc1cc(C(O)=O)c(NC(=O)c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C14H9BrClNO3/c15-9-3-6-12(11(7-9)14(19)20)17-13(18)8-1-4-10(16)5-2-8/h1-7H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.936 kcal/mol

Physical Properties
Molecular Weight: 354.587 g/mol	logS: -5.14895	SlogP: 4.053	Reactive groups: 0

Topological Properties
Globularity: 0.0177697	Sterimol/B1: 2.097	Sterimol/B2: 2.98553	Sterimol/B3: 3.08766
Sterimol/B4: 6.61946	Sterimol/L: 16.789

Surface and Volume Properties
Accessible surface: 506.279	Positive charged surface: 192.061	Negative charged surface: 314.217	Volume: 268.25
Hydrophobic surface: 395.118	Hydrophilic surface: 111.161

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00791709
CHEMBRIDGE-ZINC04819693