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MMsINC code: MMs01876313

Type: Tautomer
Formula: C₁₉H₁₅NO₅

SMILES:

O=C1/C(=C(\O)/C)/C(N(C1=O)c1ccc(cc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C19H15NO5/c1-11(21)15-16(12-5-3-2-4-6-12)20(18(23)17(15)22)14-9-7-13(8-10-14)19(24)25/h2-10,16,21H,1H3,(H,24,25)/b15-11+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0932 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -3.89532	SlogP: 2.9693	Reactive groups: 1

Topological Properties
Globularity: 0.111361	Sterimol/B1: 2.98034	Sterimol/B2: 3.58669	Sterimol/B3: 4.80684
Sterimol/B4: 7.30083	Sterimol/L: 15.3618

Surface and Volume Properties
Accessible surface: 541.34	Positive charged surface: 297.291	Negative charged surface: 244.049	Volume: 303.625
Hydrophobic surface: 344.515	Hydrophilic surface: 196.825

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

search links for this molecule:

Parent related molecule:

MMs01876310
IBS-ZINC04037891