MMsINC Database Search


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MMsINC code: MMs01691256

Type: Neutral
Formula: C₉H₁₀BrNO₂

SMILES:

Brc1ccccc1OCC(=O)NC

InChI:

InChI=1/C9H10BrNO2/c1-11-9(12)6-13-8-5-3-2-4-7(8)10/h2-5H,6H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0931 kcal/mol

Physical Properties
Molecular Weight: 244.088 g/mol	logS: -2.69822	SlogP: 1.5739	Reactive groups: 0

Topological Properties
Globularity: 0.0129359	Sterimol/B1: 2.37519	Sterimol/B2: 2.37606	Sterimol/B3: 4.00843
Sterimol/B4: 5.21919	Sterimol/L: 13.5006

Surface and Volume Properties
Accessible surface: 413.555	Positive charged surface: 235.843	Negative charged surface: 177.713	Volume: 192.125
Hydrophobic surface: 352.738	Hydrophilic surface: 60.817

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