MMsINC Database Search


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MMsINC code: MMs02240233

Type: Neutral
Formula: C₁₁H₁₀BrNO₂

SMILES:

BrCC1=CC(=O)Nc2c1cccc2OC

InChI:

InChI=1/C11H10BrNO2/c1-15-9-4-2-3-8-7(6-12)5-10(14)13-11(8)9/h2-5H,6H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2537 kcal/mol

Physical Properties
Molecular Weight: 268.11 g/mol	logS: -3.36869	SlogP: 2.4256	Reactive groups: 1

Topological Properties
Globularity: 0.0176174	Sterimol/B1: 2.37539	Sterimol/B2: 2.37652	Sterimol/B3: 4.69005
Sterimol/B4: 5.24298	Sterimol/L: 13.2938

Surface and Volume Properties
Accessible surface: 418.284	Positive charged surface: 224.232	Negative charged surface: 194.052	Volume: 207.625
Hydrophobic surface: 251.336	Hydrophilic surface: 166.948

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.