MMsINC Database Search


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MMsINC code: MMs02426573

Type: Neutral
Formula: C₁₁H₁₀BrNO₂

SMILES:

Brc1cc2c(N(C(=O)C)C(C)C2=O)cc1

InChI:

InChI=1/C11H10BrNO2/c1-6-11(15)9-5-8(12)3-4-10(9)13(6)7(2)14/h3-6H,1-2H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1875 kcal/mol

Physical Properties
Molecular Weight: 268.11 g/mol	logS: -3.35969	SlogP: 2.3868	Reactive groups: 0

Topological Properties
Globularity: 0.0613692	Sterimol/B1: 2.42354	Sterimol/B2: 3.2895	Sterimol/B3: 3.58426
Sterimol/B4: 5.75513	Sterimol/L: 12.4822

Surface and Volume Properties
Accessible surface: 414.557	Positive charged surface: 182.445	Negative charged surface: 232.113	Volume: 208.625
Hydrophobic surface: 318.423	Hydrophilic surface: 96.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.