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MMsINC code: MMs00489834

Type: Tautomer
Formula: C₁₉H₁₅NO₅

SMILES:

O1c2cc(ccc2OC1)C1NC(=O)C(O)=C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C19H15NO5/c1-10-2-4-11(5-3-10)17(21)15-16(20-19(23)18(15)22)12-6-7-13-14(8-12)25-9-24-13/h2-8,16,22H,9H2,1H3,(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5094 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -4.39761	SlogP: 2.68512	Reactive groups: 1

Topological Properties
Globularity: 0.13062	Sterimol/B1: 2.86134	Sterimol/B2: 4.56728	Sterimol/B3: 4.79302
Sterimol/B4: 8.01758	Sterimol/L: 14.2972

Surface and Volume Properties
Accessible surface: 560.936	Positive charged surface: 329.04	Negative charged surface: 231.896	Volume: 303.25
Hydrophobic surface: 360.734	Hydrophilic surface: 200.202

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs00489833
CHEMBLOCK-ZINC00052578