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MMsINC code: MMs00138273

Type: Neutral
Formula: C₁₁H₁₀BrNO

SMILES:

BrC(C(=O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C11H10BrNO/c1-7(12)11(14)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4439 kcal/mol

Physical Properties
Molecular Weight: 252.111 g/mol	logS: -3.40043	SlogP: 3.5539	Reactive groups: 0

Topological Properties
Globularity: 0.0530121	Sterimol/B1: 2.24252	Sterimol/B2: 3.89682	Sterimol/B3: 4.22125
Sterimol/B4: 4.83669	Sterimol/L: 12.3183

Surface and Volume Properties
Accessible surface: 396.908	Positive charged surface: 180.217	Negative charged surface: 212.082	Volume: 200.875
Hydrophobic surface: 236.28	Hydrophilic surface: 160.628

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.