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MMsINC code: MMs00420351

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

o1cccc1C(=O)N\C(=C/c1ccccc1)\C(=O)NC(C(O)=O)C

InChI:

InChI=1/C17H16N2O5/c1-11(17(22)23)18-15(20)13(10-12-6-3-2-4-7-12)19-16(21)14-8-5-9-24-14/h2-11H,1H3,(H,18,20)(H,19,21)(H,22,23)/b13-10+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0324 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -4.11747	SlogP: 1.6398	Reactive groups: 0

Topological Properties
Globularity: 0.073934	Sterimol/B1: 2.47983	Sterimol/B2: 3.40013	Sterimol/B3: 3.86135
Sterimol/B4: 7.95137	Sterimol/L: 15.8699

Surface and Volume Properties
Accessible surface: 557.283	Positive charged surface: 311.212	Negative charged surface: 246.071	Volume: 298.25
Hydrophobic surface: 391.779	Hydrophilic surface: 165.504

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00420352
ASINEX-ZINC04976738