MMsINC Database Search


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MMsINC code: MMs02996320

Type: Neutral
Formula: C₁₅H₁₄BrNO₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1cc(C)c(O)c(c1)C

InChI:

InChI=1/C15H14BrNO2/c1-9-6-13(7-10(2)14(9)18)17-15(19)11-4-3-5-12(16)8-11/h3-8,18H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7869 kcal/mol

Physical Properties
Molecular Weight: 320.186 g/mol	logS: -4.40425	SlogP: 4.02384	Reactive groups: 0

Topological Properties
Globularity: 0.0245602	Sterimol/B1: 2.13147	Sterimol/B2: 2.62523	Sterimol/B3: 3.76274
Sterimol/B4: 6.97524	Sterimol/L: 14.8441

Surface and Volume Properties
Accessible surface: 521.442	Positive charged surface: 254.73	Negative charged surface: 266.712	Volume: 269.625
Hydrophobic surface: 448.915	Hydrophilic surface: 72.527

Pharmacophoric Properties
Hydrogen bond donors: 2	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.