MMsINC Database Search


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MMsINC code: MMs03071279

Type: Ionized
Formula: C₁₇H₁₁BrNO₂-

SMILES:

Brc1c2nc(cc(c2ccc1)C(=O)[O-])-c1cc(ccc1)C

InChI:

InChI=1/C17H12BrNO2/c1-10-4-2-5-11(8-10)15-9-13(17(20)21)12-6-3-7-14(18)16(12)19-15/h2-9H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9449 kcal/mol

Physical Properties
Molecular Weight: 341.184 g/mol	logS: -6.16276	SlogP: 3.33622	Reactive groups: 0

Topological Properties
Globularity: 0.0233804	Sterimol/B1: 2.53154	Sterimol/B2: 3.30863	Sterimol/B3: 4.03492
Sterimol/B4: 7.43509	Sterimol/L: 14.181

Surface and Volume Properties
Accessible surface: 518.132	Positive charged surface: 212.463	Negative charged surface: 296.164	Volume: 282.875
Hydrophobic surface: 420.944	Hydrophilic surface: 97.188

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03071278
PUBCHEM-ZINC03756631