MMsINC Database Search


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MMsINC code: MMs00179350

Type: Neutral
Formula: C₁₆H₁₆BrNO₃

SMILES:

Brc1cc(ccc1OCC)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C16H16BrNO3/c1-3-21-15-9-4-11(10-14(15)17)16(19)18-12-5-7-13(20-2)8-6-12/h4-10H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4683 kcal/mol

Physical Properties
Molecular Weight: 350.212 g/mol	logS: -4.87323	SlogP: 4.1087	Reactive groups: 0

Topological Properties
Globularity: 0.0125584	Sterimol/B1: 2.73767	Sterimol/B2: 3.13186	Sterimol/B3: 4.13453
Sterimol/B4: 5.11302	Sterimol/L: 19.6647

Surface and Volume Properties
Accessible surface: 573.352	Positive charged surface: 327.578	Negative charged surface: 245.774	Volume: 294.875
Hydrophobic surface: 501.688	Hydrophilic surface: 71.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.