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MMsINC code: MMs02285227

Type: Neutral
Formula: C₁₆H₁₈N₂O₅

SMILES:

O=C1N(CC(=O)NC(CC(C)C)C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C16H18N2O5/c1-9(2)7-12(16(22)23)17-13(19)8-18-14(20)10-5-3-4-6-11(10)15(18)21/h3-6,9,12H,7-8H2,1-2H3,(H,17,19)(H,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.913 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -3.66256	SlogP: 0.8981	Reactive groups: 0

Topological Properties
Globularity: 0.0695484	Sterimol/B1: 2.17866	Sterimol/B2: 2.59867	Sterimol/B3: 5.02369
Sterimol/B4: 6.90353	Sterimol/L: 16.3914

Surface and Volume Properties
Accessible surface: 562.023	Positive charged surface: 331.721	Negative charged surface: 230.301	Volume: 291.75
Hydrophobic surface: 325.264	Hydrophilic surface: 236.759

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02285228
NCID-ZINC01643986