MMsINC Database Search


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MMsINC code: MMs00007225

Type: Neutral
Formula: C₁₀H₈BrNO₂

SMILES:

Brc1cc2c([nH]cc2OC(=O)C)cc1

InChI:

InChI=1/C10H8BrNO2/c1-6(13)14-10-5-12-9-3-2-7(11)4-8(9)10/h2-5,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0455 kcal/mol

Physical Properties
Molecular Weight: 254.083 g/mol	logS: -3.11869	SlogP: 2.8557	Reactive groups: 0

Topological Properties
Globularity: 0.00894519	Sterimol/B1: 2.22945	Sterimol/B2: 2.52873	Sterimol/B3: 4.5803
Sterimol/B4: 5.07627	Sterimol/L: 12.5898

Surface and Volume Properties
Accessible surface: 406.033	Positive charged surface: 182.432	Negative charged surface: 218.526	Volume: 194.125
Hydrophobic surface: 318.687	Hydrophilic surface: 87.346

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.