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MMsINC code: MMs02186566

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

Oc1cc(O)ccc1\C=N\C(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C16H15NO4/c18-13-7-6-12(15(19)9-13)10-17-14(16(20)21)8-11-4-2-1-3-5-11/h1-7,9-10,14,18-19H,8H2,(H,20,21)/b17-10+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6872 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -2.58707	SlogP: 2.21257	Reactive groups: 0

Topological Properties
Globularity: 0.153092	Sterimol/B1: 2.55399	Sterimol/B2: 3.3547	Sterimol/B3: 4.10732
Sterimol/B4: 9.23279	Sterimol/L: 13.2708

Surface and Volume Properties
Accessible surface: 512.249	Positive charged surface: 304.608	Negative charged surface: 207.641	Volume: 270.875
Hydrophobic surface: 338.467	Hydrophilic surface: 173.782

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02186567
MDPI-ZINC04273427