MMsINC Database Search


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MMsINC code: MMs00375752

Type: Neutral
Formula: C₈H₉BrNO₂+

SMILES:

BrCC[n+]1ccc(cc1)C(O)=O

InChI:

InChI=1/C8H8BrNO2/c9-3-6-10-4-1-7(2-5-10)8(11)12/h1-2,4-5H,3,6H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0131 kcal/mol

Physical Properties
Molecular Weight: 231.069 g/mol	logS: -1.05929	SlogP: 1.3336	Reactive groups: 1

Topological Properties
Globularity: 0.0564306	Sterimol/B1: 2.45594	Sterimol/B2: 2.5447	Sterimol/B3: 2.93818
Sterimol/B4: 4.84768	Sterimol/L: 13.4199

Surface and Volume Properties
Accessible surface: 382.898	Positive charged surface: 209.176	Negative charged surface: 173.723	Volume: 178.25
Hydrophobic surface: 161.134	Hydrophilic surface: 221.764

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs00375753
ASINEX-ZINC04832787