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MMsINC code: MMs01738527

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(C)c1cc(ccc1OC)\C=N\c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H15NO4/c1-20-14-8-3-11(9-15(14)21-2)10-17-13-6-4-12(5-7-13)16(18)19/h3-10H,1-2H3,(H,18,19)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5817 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.37978	SlogP: 3.1526	Reactive groups: 0

Topological Properties
Globularity: 0.0225327	Sterimol/B1: 2.11614	Sterimol/B2: 2.55537	Sterimol/B3: 3.13811
Sterimol/B4: 7.3961	Sterimol/L: 17.7483

Surface and Volume Properties
Accessible surface: 544.56	Positive charged surface: 374.774	Negative charged surface: 169.786	Volume: 270.125
Hydrophobic surface: 413.537	Hydrophilic surface: 131.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01738528
IBS-ZINC00491419