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MMsINC code: MMs02708455

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(CC)c1ccc(cc1)\C=N\c1cc(ccc1)C(O)=O

InChI:

InChI=1/C16H15NO3/c1-2-20-15-8-6-12(7-9-15)11-17-14-5-3-4-13(10-14)16(18)19/h3-11H,2H2,1H3,(H,18,19)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1258 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.65661	SlogP: 3.5341	Reactive groups: 0

Topological Properties
Globularity: 0.0194841	Sterimol/B1: 2.6993	Sterimol/B2: 3.02815	Sterimol/B3: 3.73413
Sterimol/B4: 5.0635	Sterimol/L: 17.9819

Surface and Volume Properties
Accessible surface: 534.062	Positive charged surface: 326.54	Negative charged surface: 207.522	Volume: 265.5
Hydrophobic surface: 390.259	Hydrophilic surface: 143.803

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02708456
PUBCHEM-ZINC00576394