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MMsINC code: MMs03114929

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(C)c1ccc(OC)cc1\C=N\c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H15NO4/c1-20-14-7-8-15(21-2)12(9-14)10-17-13-5-3-11(4-6-13)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)=84.5493 kcal/mol

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

Topological Properties
Globularity: 0.0238786	Sterimol/B1: 2.39702	Sterimol/B2: 2.6376	Sterimol/B3: 3.12837
Sterimol/B4: 7.40485	Sterimol/L: 17.1927

Surface and Volume Properties
Accessible surface: 540.935	Positive charged surface: 376.587	Negative charged surface: 164.348	Volume: 270.625
Hydrophobic surface: 416.971	Hydrophilic surface: 123.964

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

MMs03114930
PUBCHEM-ZINC04340101