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MMsINC code: MMs03070307

Type: Ionized
Formula: C₁₇H₁₀BrNO₄-2

SMILES:

Brc1cc(ccc1)-c1[nH]c2c(cc(cc2)C(=O)[O-])c1CC(=O)[O-]

InChI:

InChI=1/C17H12BrNO4/c18-11-3-1-2-9(6-11)16-13(8-15(20)21)12-7-10(17(22)23)4-5-14(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)=63.2145 kcal/mol

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

Topological Properties
Globularity: 0.0797506	Sterimol/B1: 2.31473	Sterimol/B2: 3.27963	Sterimol/B3: 5.62177
Sterimol/B4: 6.34121	Sterimol/L: 15.6757

Surface and Volume Properties
Accessible surface: 536.331	Positive charged surface: 194.264	Negative charged surface: 337.229	Volume: 294
Hydrophobic surface: 357.358	Hydrophilic surface: 178.973

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:

MMs03070306
PUBCHEM-ZINC03752573