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ASINEX-ZINC04892319

MMsINC code: MMs00396304

Type: Tautomer
Formula: C₂₁H₂₇NO₆

SMILES:

O(CC)c1cc(ccc1O)C1C(C(OCC)=O)C(=NC(=C)C1C(OCC)=O)C

InChI:

InChI=1/C21H27NO6/c1-6-26-16-11-14(9-10-15(16)23)19-17(20(24)27-7-2)12(4)22-13(5)18(19)21(25)28-8-3/h9-11,17-19,23H,4,6-8H2,1-3,5H3/t17-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8144 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.448 g/mol	logS: -3.43793	SlogP: 3.2213	Reactive groups: 1

Topological Properties
Globularity: 0.166433	Sterimol/B1: 3.18177	Sterimol/B2: 3.41687	Sterimol/B3: 6.44595
Sterimol/B4: 7.81367	Sterimol/L: 15.3004

Surface and Volume Properties
Accessible surface: 653.2	Positive charged surface: 444.859	Negative charged surface: 208.341	Volume: 374.375
Hydrophobic surface: 458.339	Hydrophilic surface: 194.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00396302
ASINEX-ZINC04892319