MMsINC Database Search


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MMsINC code: MMs00688384

Type: Neutral
Formula: C₁₅H₁₀BrNO₅

SMILES:

Brc1cc(ccc1)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C15H10BrNO5/c16-11-3-1-2-8(5-11)13(18)17-12-6-9(14(19)20)4-10(7-12)15(21)22/h1-7H,(H,17,18)(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3174 kcal/mol

Physical Properties
Molecular Weight: 364.151 g/mol	logS: -4.38406	SlogP: 3.0978	Reactive groups: 0

Topological Properties
Globularity: 0.02057	Sterimol/B1: 2.23079	Sterimol/B2: 4.07793	Sterimol/B3: 4.25521
Sterimol/B4: 6.1317	Sterimol/L: 15.3574

Surface and Volume Properties
Accessible surface: 543.952	Positive charged surface: 238.344	Negative charged surface: 305.608	Volume: 277.875
Hydrophobic surface: 312.314	Hydrophilic surface: 231.638

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00688385
CHEMBRIDGE-ZINC01210366