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MMsINC code: MMs00522912

Type: Neutral
Formula: C₁₄H₁₀BrNO₄

SMILES:

Brc1cc(ccc1)C(=O)Nc1cccc(C(O)=O)c1O

InChI:

InChI=1/C14H10BrNO4/c15-9-4-1-3-8(7-9)13(18)16-11-6-2-5-10(12(11)17)14(19)20/h1-7,17H,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5213 kcal/mol

Physical Properties
Molecular Weight: 336.141 g/mol	logS: -4.05271	SlogP: 3.1052	Reactive groups: 0

Topological Properties
Globularity: 0.0196032	Sterimol/B1: 2.097	Sterimol/B2: 3.65104	Sterimol/B3: 3.81053
Sterimol/B4: 6.03005	Sterimol/L: 15.505

Surface and Volume Properties
Accessible surface: 503.943	Positive charged surface: 230.081	Negative charged surface: 273.862	Volume: 260.625
Hydrophobic surface: 344.121	Hydrophilic surface: 159.822

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00522913
CHEMBLOCK-ZINC01429487