MMsINC Database Search


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MMsINC code: MMs02543875

Type: Ionized
Formula: C₁₆H₉BrNO₃-

SMILES:

Brc1ccc(cc1)C(=O)c1[nH]c2c(cccc2)c1C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1576 kcal/mol

Physical Properties
Molecular Weight: 343.156 g/mol	logS: -5.22075	SlogP: 2.5249	Reactive groups: 0

Topological Properties
Globularity: 0.0662699	Sterimol/B1: 3.32699	Sterimol/B2: 3.47614	Sterimol/B3: 3.81034
Sterimol/B4: 5.56789	Sterimol/L: 15.677

Surface and Volume Properties
Accessible surface: 499.629	Positive charged surface: 190.234	Negative charged surface: 303.68	Volume: 271.75
Hydrophobic surface: 376.242	Hydrophilic surface: 123.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02543874
OAKWOOD-ZINC02510915