MMsINC Database Search


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MMsINC code: MMs01997254

Type: Neutral
Formula: C₁₁H₈BrNO₃

SMILES:

BrC=1C(=O)Nc2c(cccc2)C=1OC(=O)C

InChI:

InChI=1/C11H8BrNO3/c1-6(14)16-10-7-4-2-3-5-8(7)13-11(15)9(10)12/h2-5H,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5676 kcal/mol

Physical Properties
Molecular Weight: 282.093 g/mol	logS: -3.76382	SlogP: 2.3742	Reactive groups: 0

Topological Properties
Globularity: 0.0367211	Sterimol/B1: 2.72768	Sterimol/B2: 3.05557	Sterimol/B3: 4.36006
Sterimol/B4: 6.34089	Sterimol/L: 11.4033

Surface and Volume Properties
Accessible surface: 419.415	Positive charged surface: 189.451	Negative charged surface: 229.963	Volume: 211.5
Hydrophobic surface: 322.851	Hydrophilic surface: 96.564

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.