MMsINC Database Search


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MMsINC code: MMs03344851

Type: Neutral
Formula: C₉H₈BrNO

SMILES:

Brc1cc2c([nH]cc2CO)cc1

InChI:

InChI=1/C9H8BrNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-4,11-12H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5071 kcal/mol

Physical Properties
Molecular Weight: 226.073 g/mol	logS: -2.53619	SlogP: 2.6891	Reactive groups: 0

Topological Properties
Globularity: 0.0140066	Sterimol/B1: 2.37365	Sterimol/B2: 2.37646	Sterimol/B3: 4.37084
Sterimol/B4: 4.99212	Sterimol/L: 11.2203

Surface and Volume Properties
Accessible surface: 378.83	Positive charged surface: 180.059	Negative charged surface: 193.235	Volume: 175.125
Hydrophobic surface: 269.729	Hydrophilic surface: 109.101

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.