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APOLLO-ZINC02567168

MMsINC code: MMs00054297

Type: Ionized
Formula: C₇H₃BrFO₂-

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)/p-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5039 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 218.001 g/mol	logS: -3.0001	SlogP: 0.9517	Reactive groups: 0

Topological Properties
Globularity: 0.00759528	Sterimol/B1: 2.19743	Sterimol/B2: 2.28176	Sterimol/B3: 2.48557
Sterimol/B4: 6.06276	Sterimol/L: 9.52792

Surface and Volume Properties
Accessible surface: 323.121	Positive charged surface: 91.8609	Negative charged surface: 231.26	Volume: 145.625
Hydrophobic surface: 239.013	Hydrophilic surface: 84.108

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00054296
APOLLO-ZINC02567168