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PUBCHEM-ZINC03190899

MMsINC code: MMs03006509

Type: Ionized
Formula: C₇H₅BrNO₂-

SMILES:

Brc1ccc(cc1N)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4844 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 215.026 g/mol	logS: -2.426	SlogP: 0.3948	Reactive groups: 0

Topological Properties
Globularity: 1.42062e-08	Sterimol/B1: 2.16567	Sterimol/B2: 2.16633	Sterimol/B3: 3.13522
Sterimol/B4: 5.09012	Sterimol/L: 10.6237

Surface and Volume Properties
Accessible surface: 335.647	Positive charged surface: 120.372	Negative charged surface: 215.275	Volume: 153.75
Hydrophobic surface: 194.07	Hydrophilic surface: 141.577

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03006508
PUBCHEM-ZINC03190899