MMsINC Database Search


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MMsINC code: MMs03071329

Type: Ionized
Formula: C₁₆H₇BrCl₂NO₂-

SMILES:

Brc1c2nc(cc(c2ccc1)C(=O)[O-])-c1ccc(Cl)cc1Cl

InChI:

InChI=1/C16H8BrCl2NO2/c17-12-3-1-2-9-11(16(21)22)7-14(20-15(9)12)10-5-4-8(18)6-13(10)19/h1-7H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5508 kcal/mol

Physical Properties
Molecular Weight: 396.047 g/mol	logS: -7.15742	SlogP: 4.3346	Reactive groups: 0

Topological Properties
Globularity: 0.0749011	Sterimol/B1: 3.31579	Sterimol/B2: 4.57661	Sterimol/B3: 5.07278
Sterimol/B4: 6.26098	Sterimol/L: 15.4763

Surface and Volume Properties
Accessible surface: 536.814	Positive charged surface: 154.501	Negative charged surface: 375.718	Volume: 292.75
Hydrophobic surface: 445.71	Hydrophilic surface: 91.104

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:

MMs03071328
PUBCHEM-ZINC03756671