MMsINC Database Search


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MMsINC code: MMs00591362

Type: Neutral
Formula: C₁₆H₁₆BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccc(OC(C)C)cc1

InChI:

InChI=1/C16H16BrNO2/c1-11(2)20-15-9-7-14(8-10-15)18-16(19)12-3-5-13(17)6-4-12/h3-11H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0558 kcal/mol

Physical Properties
Molecular Weight: 334.213 g/mol	logS: -5.15006	SlogP: 4.4886	Reactive groups: 0

Topological Properties
Globularity: 0.0330751	Sterimol/B1: 1.969	Sterimol/B2: 3.54204	Sterimol/B3: 4.2749
Sterimol/B4: 4.69335	Sterimol/L: 18.8583

Surface and Volume Properties
Accessible surface: 553.224	Positive charged surface: 274.55	Negative charged surface: 278.674	Volume: 286.875
Hydrophobic surface: 469.402	Hydrophilic surface: 83.822

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.