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MMsINC code: MMs00569988

Type: Neutral
Formula: C₁₆H₁₈N₂O₆

SMILES:

O(C)c1cccc(C2NC(C3C2C(=O)N(C)C3=O)(C(O)=O)C)c1O

InChI:

InChI=1/C16H18N2O6/c1-16(15(22)23)10-9(13(20)18(2)14(10)21)11(17-16)7-5-4-6-8(24-3)12(7)19/h4-6,9-11,17,19H,1-3H3,(H,22,23)/t9-,10-,11-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5839 kcal/mol

Physical Properties
Molecular Weight: 334.328 g/mol	logS: -1.40139	SlogP: 0.2149	Reactive groups: 0

Topological Properties
Globularity: 0.149713	Sterimol/B1: 1.99833	Sterimol/B2: 3.80247	Sterimol/B3: 3.90647
Sterimol/B4: 7.7933	Sterimol/L: 14.6476

Surface and Volume Properties
Accessible surface: 518.925	Positive charged surface: 373.318	Negative charged surface: 145.607	Volume: 292.125
Hydrophobic surface: 319.423	Hydrophilic surface: 199.502

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs00569989
CHEMBLOCK-ZINC04693965