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MMsINC code: MMs01058782

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(CC)c1ccc(NCc2c([O-])c([nH+]cc2CO)C)cc1

InChI:

InChI=1/C16H20N2O3/c1-3-21-14-6-4-13(5-7-14)18-9-15-12(10-19)8-17-11(2)16(15)20/h4-8,18-20H,3,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1159 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.02721	SlogP: 2.98882	Reactive groups: 0

Topological Properties
Globularity: 0.0573868	Sterimol/B1: 2.61545	Sterimol/B2: 4.55457	Sterimol/B3: 4.63465
Sterimol/B4: 5.92037	Sterimol/L: 17.1134

Surface and Volume Properties
Accessible surface: 560.982	Positive charged surface: 385.792	Negative charged surface: 175.19	Volume: 286
Hydrophobic surface: 386.612	Hydrophilic surface: 174.37

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
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.