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APOLLO-ZINC02567168

MMsINC code: MMs00054296

Type: Neutral
Formula: C₇H₄BrFO₂

SMILES:

Brc1cccc(C(O)=O)c1F

InChI:

InChI=1/C7H4BrFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0171 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 219.009 g/mol	logS: -2.73965	SlogP: 2.2864	Reactive groups: 0

Topological Properties
Globularity: 2.16434e-07	Sterimol/B1: 2.16472	Sterimol/B2: 2.16728	Sterimol/B3: 2.50844
Sterimol/B4: 5.92255	Sterimol/L: 10.3005

Surface and Volume Properties
Accessible surface: 328.582	Positive charged surface: 123.376	Negative charged surface: 205.206	Volume: 147.125
Hydrophobic surface: 235.525	Hydrophilic surface: 93.057

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

MMs00054297
APOLLO-ZINC02567168