MMsINC Database Search


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MMsINC code: MMs01736229

Type: Tautomer
Formula: C₁₉H₁₇NO₄

SMILES:

O(C)c1cc(ccc1)C1NC(=O)C(O)=C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C19H17NO4/c1-11-6-8-12(9-7-11)17(21)15-16(20-19(23)18(15)22)13-4-3-5-14(10-13)24-2/h3-10,16,22H,1-2H3,(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4363 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.49289	SlogP: 2.96502	Reactive groups: 1

Topological Properties
Globularity: 0.127526	Sterimol/B1: 2.94996	Sterimol/B2: 4.47978	Sterimol/B3: 4.76839
Sterimol/B4: 8.49698	Sterimol/L: 14.1607

Surface and Volume Properties
Accessible surface: 564.897	Positive charged surface: 341.493	Negative charged surface: 223.404	Volume: 308.25
Hydrophobic surface: 409.686	Hydrophilic surface: 155.211

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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Parent related molecule:

MMs01736228
IBS-ZINC00449959