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MMsINC code: MMs00425274

Type: Tautomer
Formula: C₂₁H₂₃NO₅

SMILES:

Oc1ccc(cc1)C1C(C(OCC=C)=O)C(=NC(=C)C1C(OCC=C)=O)C

InChI:

InChI=1/C21H23NO5/c1-5-11-26-20(24)17-13(3)22-14(4)18(21(25)27-12-6-2)19(17)15-7-9-16(23)10-8-15/h5-10,17-19,23H,1-3,11-12H2,4H3/t17-,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1545 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -3.39838	SlogP: 3.1548	Reactive groups: 1

Topological Properties
Globularity: 0.149761	Sterimol/B1: 2.02183	Sterimol/B2: 4.01813	Sterimol/B3: 4.76366
Sterimol/B4: 9.104	Sterimol/L: 15.6927

Surface and Volume Properties
Accessible surface: 621.713	Positive charged surface: 366.728	Negative charged surface: 254.984	Volume: 358.25
Hydrophobic surface: 390.535	Hydrophilic surface: 231.178

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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:

MMs00425272
ASINEX-ZINC04993084