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MMsINC code: MMs02899464

Type: Ionized
Formula: C₁₆H₈BrClNO₂-

SMILES:

Brc1ccc(cc1)-c1nc2c(cccc2Cl)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H9BrClNO2/c17-10-6-4-9(5-7-10)14-8-12(16(20)21)11-2-1-3-13(18)15(11)19-14/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)=70.3498 kcal/mol

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

Topological Properties
Globularity: 0.019564	Sterimol/B1: 2.42709	Sterimol/B2: 3.1208	Sterimol/B3: 4.80688
Sterimol/B4: 6.48492	Sterimol/L: 15.7884

Surface and Volume Properties
Accessible surface: 518.333	Positive charged surface: 164.354	Negative charged surface: 344.318	Volume: 279
Hydrophobic surface: 418.746	Hydrophilic surface: 99.587

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

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Parent related molecule:

MMs02899463
PUBCHEM-ZINC02549350