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ACROSORGANICS-ZINC00039490

MMsINC code: MMs00002956

Type: Neutral
Formula: C₆H₄BrNO₂

SMILES:

Brc1cc(cnc1)C(O)=O

InChI:

InChI=1/C6H4BrNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4541 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 202.007 g/mol	logS: -1.18653	SlogP: 1.5423	Reactive groups: 0

Topological Properties
Globularity: 2.72782e-07	Sterimol/B1: 2.166	Sterimol/B2: 2.166	Sterimol/B3: 2.93367
Sterimol/B4: 4.55514	Sterimol/L: 10.5602

Surface and Volume Properties
Accessible surface: 319.003	Positive charged surface: 152.299	Negative charged surface: 166.704	Volume: 140.625
Hydrophobic surface: 207.375	Hydrophilic surface: 111.628

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00002957
ACROSORGANICS-ZINC00039490