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MMsINC code: MMs00499411

Type: Tautomer
Formula: C₂₀H₂₇NO₄

SMILES:

O(CC)c1cc(ccc1OCC)C/C(/O)=C\1/C(=N)CC(CC/1=O)(C)C

InChI:

InChI=1/C20H27NO4/c1-5-24-17-8-7-13(10-18(17)25-6-2)9-15(22)19-14(21)11-20(3,4)12-16(19)23/h7-8,10,21-22H,5-6,9,11-12H2,1-4H3/b19-15-,21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.711 kcal/mol

Physical Properties
Molecular Weight: 345.439 g/mol	logS: -4.37293	SlogP: 4.24744	Reactive groups: 1

Topological Properties
Globularity: 0.105594	Sterimol/B1: 2.55936	Sterimol/B2: 3.13127	Sterimol/B3: 4.77536
Sterimol/B4: 9.30611	Sterimol/L: 15.5362

Surface and Volume Properties
Accessible surface: 630.495	Positive charged surface: 438.318	Negative charged surface: 192.177	Volume: 345.25
Hydrophobic surface: 443.589	Hydrophilic surface: 186.906

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs00499408
CHEMBLOCK-ZINC00111082