MMsINC Database Search


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MMsINC code: MMs02755573

Type: Ionized
Formula: C₁₆H₉BrNO₃-

SMILES:

Brc1cc\2c(NC(=O)/C/2=C\c2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C16H10BrNO3/c17-11-5-6-14-12(8-11)13(15(19)18-14)7-9-1-3-10(4-2-9)16(20)21/h1-8H,(H,18,19)(H,20,21)/p-1/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9407 kcal/mol

Physical Properties
Molecular Weight: 343.156 g/mol	logS: -5.31292	SlogP: 2.3053	Reactive groups: 0

Topological Properties
Globularity: 0.0324881	Sterimol/B1: 2.09734	Sterimol/B2: 3.68181	Sterimol/B3: 3.93611
Sterimol/B4: 5.47746	Sterimol/L: 16.0402

Surface and Volume Properties
Accessible surface: 508.363	Positive charged surface: 203.258	Negative charged surface: 305.105	Volume: 273.5
Hydrophobic surface: 350.796	Hydrophilic surface: 157.567

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:

MMs02755572
PUBCHEM-ZINC01007355