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MMsINC code: MMs03070309

Type: Ionized
Formula: C₁₇H₁₀BrNO₄-2

SMILES:

Brc1ccc(cc1)-c1[nH]c2c(cc(cc2)C(=O)[O-])c1CC(=O)[O-]

InChI:

InChI=1/C17H12BrNO4/c18-11-4-1-9(2-5-11)16-13(8-15(20)21)12-7-10(17(22)23)3-6-14(12)19-16/h1-7,19H,8H2,(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2889 kcal/mol

Physical Properties
Molecular Weight: 372.174 g/mol	logS: -5.68152	SlogP: 1.25327	Reactive groups: 0

Topological Properties
Globularity: 0.0694494	Sterimol/B1: 2.30925	Sterimol/B2: 3.39351	Sterimol/B3: 4.3736
Sterimol/B4: 6.33355	Sterimol/L: 17.1301

Surface and Volume Properties
Accessible surface: 538.332	Positive charged surface: 195.94	Negative charged surface: 337.842	Volume: 292
Hydrophobic surface: 355.785	Hydrophilic surface: 182.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	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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Parent related molecule:

MMs03070308
PUBCHEM-ZINC03752574