MMsINC Database Search


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MMsINC code: MMs00774903

Type: Neutral
Formula: C₁₆H₁₆BrNO₃

SMILES:

Brc1cc(CNCc2ccc(cc2)C(O)=O)c(OC)cc1

InChI:

InChI=1/C16H16BrNO3/c1-21-15-7-6-14(17)8-13(15)10-18-9-11-2-4-12(5-3-11)16(19)20/h2-8,18H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.472 kcal/mol

Physical Properties
Molecular Weight: 350.212 g/mol	logS: -4.00345	SlogP: 3.9785	Reactive groups: 0

Topological Properties
Globularity: 0.0998336	Sterimol/B1: 2.2776	Sterimol/B2: 3.70745	Sterimol/B3: 4.28403
Sterimol/B4: 8.3139	Sterimol/L: 15.6542

Surface and Volume Properties
Accessible surface: 575.998	Positive charged surface: 321.7	Negative charged surface: 254.298	Volume: 294
Hydrophobic surface: 456.977	Hydrophilic surface: 119.021

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.