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APOLLO-ZINC01703679

MMsINC code: MMs00049850

Type: Neutral
Formula: C₇H₆BrNO₂

SMILES:

Brc1cccc(C(O)=O)c1N

InChI:

InChI=1/C7H6BrNO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,9H2,(H,10,11)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7762 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 216.034 g/mol	logS: -2.16555	SlogP: 1.7295	Reactive groups: 0

Topological Properties
Globularity: 0.000721068	Sterimol/B1: 2.1325	Sterimol/B2: 2.1995	Sterimol/B3: 2.49321
Sterimol/B4: 5.99176	Sterimol/L: 10.185

Surface and Volume Properties
Accessible surface: 333.699	Positive charged surface: 149.915	Negative charged surface: 183.784	Volume: 153.5
Hydrophobic surface: 207.504	Hydrophilic surface: 126.195

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00049851
APOLLO-ZINC01703679