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MMsINC code: MMs00525755

Type: Tautomer
Formula: C₂₀H₁₉NO₅

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CC(O)C)C1=O)c1ccc(O)cc1

InChI:

InChI=1/C20H19NO5/c1-12(22)11-21-17(13-7-9-15(23)10-8-13)16(19(25)20(21)26)18(24)14-5-3-2-4-6-14/h2-10,12,17,22-23,25H,11H2,1H3/t12-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1657 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -3.62532	SlogP: 2.4468	Reactive groups: 1

Topological Properties
Globularity: 0.291463	Sterimol/B1: 2.12509	Sterimol/B2: 2.96577	Sterimol/B3: 7.19248
Sterimol/B4: 9.16475	Sterimol/L: 14.2279

Surface and Volume Properties
Accessible surface: 585.338	Positive charged surface: 337.888	Negative charged surface: 247.449	Volume: 333.375
Hydrophobic surface: 377.918	Hydrophilic surface: 207.42

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs00525754
CHEMBLOCK-ZINC01438427