MMsINC Database Search


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MMsINC code: MMs00498150

Type: Neutral
Formula: C₁₆H₁₀BrNO₃

SMILES:

Brc1ccc(cc1)C(=O)n1c2c(cc1C(O)=O)cccc2

InChI:

InChI=1/C16H10BrNO3/c17-12-7-5-10(6-8-12)15(19)18-13-4-2-1-3-11(13)9-14(18)16(20)21/h1-9H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.813 kcal/mol

Physical Properties
Molecular Weight: 344.164 g/mol	logS: -4.93671	SlogP: 3.7905	Reactive groups: 0

Topological Properties
Globularity: 0.15234	Sterimol/B1: 3.08812	Sterimol/B2: 3.91377	Sterimol/B3: 4.14797
Sterimol/B4: 7.48724	Sterimol/L: 13.7292

Surface and Volume Properties
Accessible surface: 511.322	Positive charged surface: 205.949	Negative charged surface: 300.631	Volume: 274.875
Hydrophobic surface: 394.703	Hydrophilic surface: 116.619

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00498151
CHEMBLOCK-ZINC00105313