MMsINC Database Search


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MMsINC code: MMs00684738

Type: Neutral
Formula: C₁₃H₁₀BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C13H10BrNO2/c14-10-6-4-9(5-7-10)13(17)15-11-2-1-3-12(16)8-11/h1-8,16H,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5891 kcal/mol

Physical Properties
Molecular Weight: 292.132 g/mol	logS: -4.08331	SlogP: 3.407	Reactive groups: 0

Topological Properties
Globularity: 0.0138594	Sterimol/B1: 2.097	Sterimol/B2: 2.56956	Sterimol/B3: 2.96129
Sterimol/B4: 5.37297	Sterimol/L: 15.759

Surface and Volume Properties
Accessible surface: 470.281	Positive charged surface: 207.458	Negative charged surface: 262.824	Volume: 232.875
Hydrophobic surface: 380.203	Hydrophilic surface: 90.078

Pharmacophoric Properties
Hydrogen bond donors: 2	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.