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MMsINC code: MMs02186570

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

Oc1ccccc1\C=N\C(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C16H15NO3/c18-15-9-5-4-8-13(15)11-17-14(16(19)20)10-12-6-2-1-3-7-12/h1-9,11,14,18H,10H2,(H,19,20)/b17-11+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.041 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -2.94902	SlogP: 2.50697	Reactive groups: 0

Topological Properties
Globularity: 0.16887	Sterimol/B1: 2.55795	Sterimol/B2: 3.24303	Sterimol/B3: 4.13677
Sterimol/B4: 9.23757	Sterimol/L: 12.541

Surface and Volume Properties
Accessible surface: 500.804	Positive charged surface: 293.498	Negative charged surface: 207.306	Volume: 262.5
Hydrophobic surface: 377.498	Hydrophilic surface: 123.306

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02186571
MDPI-ZINC04273429