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MMsINC code: MMs01706680

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

o1nc(cc1C(OCC(=O)NC1CCCc2c1cccc2)=O)C

InChI:

InChI=1/C17H18N2O4/c1-11-9-15(23-19-11)17(21)22-10-16(20)18-14-8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7,9,14H,4,6,8,10H2,1H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5516 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.7206	SlogP: 2.42909	Reactive groups: 0

Topological Properties
Globularity: 0.0328457	Sterimol/B1: 2.89971	Sterimol/B2: 3.94775	Sterimol/B3: 4.98689
Sterimol/B4: 5.00858	Sterimol/L: 17.9838

Surface and Volume Properties
Accessible surface: 573.401	Positive charged surface: 350.417	Negative charged surface: 222.984	Volume: 294.625
Hydrophobic surface: 462.156	Hydrophilic surface: 111.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.