MMsINC Database Search


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MMsINC code: MMs02280919

Type: Neutral
Formula: C₉H₁₀BrNO

SMILES:

BrCCC(=O)Nc1ccccc1

InChI:

InChI=1/C9H10BrNO/c10-7-6-9(12)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2755 kcal/mol

Physical Properties
Molecular Weight: 228.089 g/mol	logS: -2.56242	SlogP: 2.4101	Reactive groups: 1

Topological Properties
Globularity: 0.0311635	Sterimol/B1: 2.78607	Sterimol/B2: 2.86183	Sterimol/B3: 3.4321
Sterimol/B4: 4.33573	Sterimol/L: 13.8458

Surface and Volume Properties
Accessible surface: 397.035	Positive charged surface: 197.101	Negative charged surface: 199.934	Volume: 185.875
Hydrophobic surface: 259.432	Hydrophilic surface: 137.603

Pharmacophoric Properties
Hydrogen bond donors: 1	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.