MMsINC Database Search


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MMsINC code: MMs03071295

Type: Ionized
Formula: C₁₆H₈BrClNO₂-

SMILES:

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

InChI:

InChI=1/C16H9BrClNO2/c17-13-6-2-5-11-12(16(20)21)8-14(19-15(11)13)9-3-1-4-10(18)7-9/h1-8H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8355 kcal/mol

Physical Properties
Molecular Weight: 361.602 g/mol	logS: -6.42313	SlogP: 3.6812	Reactive groups: 0

Topological Properties
Globularity: 0.0221112	Sterimol/B1: 2.38225	Sterimol/B2: 3.67932	Sterimol/B3: 4.4038
Sterimol/B4: 7.17801	Sterimol/L: 14.3603

Surface and Volume Properties
Accessible surface: 512.075	Positive charged surface: 164.827	Negative charged surface: 338.194	Volume: 281.5
Hydrophobic surface: 416.037	Hydrophilic surface: 96.038

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:

MMs03071294
PUBCHEM-ZINC03756645