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NCID-ZINC01732024

MMsINC code: MMs02354788

Type: Neutral
Formula: C₇H₄BrClO₂

SMILES:

Brc1cccc(Cl)c1C(O)=O

InChI:

InChI=1/C7H4BrClO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.366 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 235.464 g/mol	logS: -3.17896	SlogP: 2.8007	Reactive groups: 0

Topological Properties
Globularity: 0.0522046	Sterimol/B1: 2.56968	Sterimol/B2: 3.16285	Sterimol/B3: 4.78833
Sterimol/B4: 4.98713	Sterimol/L: 9.82309

Surface and Volume Properties
Accessible surface: 344.651	Positive charged surface: 106.238	Negative charged surface: 238.412	Volume: 157.875
Hydrophobic surface: 265.33	Hydrophilic surface: 79.321

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02354789
NCID-ZINC01732024